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/dfbdb-82ef3905/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dfbdb-82ef3905/inputs/seq.fa: 1 curr_seq: _GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/dfbdb-82ef3905/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dfbdb-82ef3905/inputs/seq.fa: 1 curr_seq: _GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/dfbdb-82ef3905/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dfbdb-82ef3905/inputs/seq.fa: 1 curr_seq: _GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/dfbdb-82ef3905/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dfbdb-82ef3905/inputs/seq.fa: 1 curr_seq: _GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/dfbdb-82ef3905/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dfbdb-82ef3905/inputs/seq.fa: 1 curr_seq: _GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/dfbdb-82ef3905/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dfbdb-82ef3905/inputs/seq.fa: 1 curr_seq: _GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/dfbdb-82ef3905/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dfbdb-82ef3905/inputs/seq.fa: 1 curr_seq: _GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/dfbdb-82ef3905/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dfbdb-82ef3905/inputs/seq.fa: 1 curr_seq: _GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/dfbdb-82ef3905/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dfbdb-82ef3905/inputs/seq.fa: 1 curr_seq: _GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/dfbdb-82ef3905/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dfbdb-82ef3905/inputs/seq.fa: 1 curr_seq: _GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUAUCAAGAGAGGUGGAGGGACUGGCCCGAUGAAACCCGGCAACCAGAAAUGGUGCCAAUUCCUGCAGCGGAAACGUUGAAAGAUGAGCCA 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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: -374.908740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.908740 (E_RNA) where: Base-Base interactions energy: -8.802 where: short stacking energy: -8.802 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -374.908740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.908740 (E_RNA) where: Base-Base interactions energy: -8.802 where: short stacking energy: -8.802 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -374.908740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.908740 (E_RNA) where: Base-Base interactions energy: -8.802 where: short stacking energy: -8.802 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -374.908740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.908740 (E_RNA) where: Base-Base interactions energy: -8.802 where: short stacking energy: -8.802 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -374.908740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.908740 (E_RNA) where: Base-Base interactions energy: -8.802 where: short stacking energy: -8.802 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -374.908740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.908740 (E_RNA) where: Base-Base interactions energy: -8.802 where: short stacking energy: -8.802 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -374.908740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.908740 (E_RNA) where: Base-Base interactions energy: -8.802 where: short stacking energy: -8.802 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -374.908740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.908740 (E_RNA) where: Base-Base interactions energy: -8.802 where: short stacking energy: -8.802 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -374.908740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.908740 (E_RNA) where: Base-Base interactions energy: -8.802 where: short stacking energy: -8.802 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -374.908740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.908740 (E_RNA) where: Base-Base interactions energy: -8.802 where: short stacking energy: -8.802 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 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: 2 Temperature: 0.900000 Total energy: -536.193685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.193685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.193685 (E_RNA) where: Base-Base interactions energy: -247.740 where: short stacking energy: -241.384 Base-Backbone interact. energy: -0.218 local terms energy: -288.235305 where: bonds (distance) C4'-P energy: -63.617 bonds (distance) P-C4' energy: -60.973 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -58.958 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: 2 Temperature: 0.950000 Total energy: -486.618329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.618329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.618329 (E_RNA) where: Base-Base interactions energy: -236.460 where: short stacking energy: -211.195 Base-Backbone interact. energy: -0.982 local terms energy: -249.176691 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -439.734624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.734624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.734624 (E_RNA) where: Base-Base interactions energy: -189.550 where: short stacking energy: -188.473 Base-Backbone interact. energy: -0.310 local terms energy: -249.874984 where: bonds (distance) C4'-P energy: -62.633 bonds (distance) P-C4' energy: -61.580 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -398.725035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.725035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.725035 (E_RNA) where: Base-Base interactions energy: -156.078 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.026 local terms energy: -242.620772 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -32.576 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -396.369196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.369196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.369196 (E_RNA) where: Base-Base interactions energy: -176.767 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.309 local terms energy: -219.292850 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -378.091547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.091547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.091547 (E_RNA) where: Base-Base interactions energy: -42.528 where: short stacking energy: -42.528 Base-Backbone interact. energy: -0.000 local terms energy: -335.563553 where: bonds (distance) C4'-P energy: -79.166 bonds (distance) P-C4' energy: -66.359 flat angles C4'-P-C4' energy: -71.888 flat angles P-C4'-P energy: -74.454 tors. eta vs tors. theta energy: -43.697 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: 2 Temperature: 1.200000 Total energy: -376.997383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.997383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.997383 (E_RNA) where: Base-Base interactions energy: -26.692 where: short stacking energy: -26.692 Base-Backbone interact. energy: -0.000 local terms energy: -350.305446 where: bonds (distance) C4'-P energy: -84.498 bonds (distance) P-C4' energy: -77.378 flat angles C4'-P-C4' energy: -68.484 flat angles P-C4'-P energy: -76.904 tors. eta vs tors. theta energy: -43.041 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: 2 Temperature: 1.250000 Total energy: -375.228127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.228127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.228127 (E_RNA) where: Base-Base interactions energy: -26.532 where: short stacking energy: -26.532 Base-Backbone interact. energy: -0.000 local terms energy: -348.695853 where: bonds (distance) C4'-P energy: -84.498 bonds (distance) P-C4' energy: -76.857 flat angles C4'-P-C4' energy: -68.044 flat angles P-C4'-P energy: -76.439 tors. eta vs tors. theta energy: -42.859 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -381.410919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.410919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.410919 (E_RNA) where: Base-Base interactions energy: -43.324 where: short stacking energy: -43.324 Base-Backbone interact. energy: -0.000 local terms energy: -338.087115 where: bonds (distance) C4'-P energy: -78.624 bonds (distance) P-C4' energy: -73.553 flat angles C4'-P-C4' energy: -68.150 flat angles P-C4'-P energy: -74.656 tors. eta vs tors. theta energy: -43.103 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -379.032260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.032260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.032260 (E_RNA) where: Base-Base interactions energy: -41.354 where: short stacking energy: -41.354 Base-Backbone interact. energy: -0.000 local terms energy: -337.678075 where: bonds (distance) C4'-P energy: -79.670 bonds (distance) P-C4' energy: -73.067 flat angles C4'-P-C4' energy: -67.659 flat angles P-C4'-P energy: -73.714 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -559.716304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.716304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716304 (E_RNA) where: Base-Base interactions energy: -285.566 where: short stacking energy: -181.009 Base-Backbone interact. energy: -0.422 local terms energy: -273.727881 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -68.462 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -532.255265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.255265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.255265 (E_RNA) where: Base-Base interactions energy: -278.010 where: short stacking energy: -181.404 Base-Backbone interact. energy: -1.413 local terms energy: -252.832011 where: bonds (distance) C4'-P energy: -59.080 bonds (distance) P-C4' energy: -66.493 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -38.937 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -436.324219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.324219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.324219 (E_RNA) where: Base-Base interactions energy: -209.057 where: short stacking energy: -183.716 Base-Backbone interact. energy: -0.290 local terms energy: -226.976305 where: bonds (distance) C4'-P energy: -56.316 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -494.750034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.750034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.750034 (E_RNA) where: Base-Base interactions energy: -265.230 where: short stacking energy: -144.458 Base-Backbone interact. energy: -1.918 local terms energy: -227.602814 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -63.295 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -448.041083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.041083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.041083 (E_RNA) where: Base-Base interactions energy: -225.789 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.927 local terms energy: -221.325099 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -26.034 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -366.386600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.386600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.386600 (E_RNA) where: Base-Base interactions energy: -147.632 where: short stacking energy: -132.980 Base-Backbone interact. energy: 1.474 local terms energy: -220.229187 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -63.522 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -321.236875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.236875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.236875 (E_RNA) where: Base-Base interactions energy: -117.661 where: short stacking energy: -97.770 Base-Backbone interact. energy: -1.651 local terms energy: -201.925272 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -351.453057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.453057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.453057 (E_RNA) where: Base-Base interactions energy: -182.718 where: short stacking energy: -120.447 Base-Backbone interact. energy: 0.774 local terms energy: -169.508467 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -27.820 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -288.585256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.585256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.585256 (E_RNA) where: Base-Base interactions energy: -99.355 where: short stacking energy: -75.647 Base-Backbone interact. energy: 2.191 local terms energy: -191.420936 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: 4.480 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -257.352186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.352186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.352186 (E_RNA) where: Base-Base interactions energy: -99.236 where: short stacking energy: -92.439 Base-Backbone interact. energy: 2.803 local terms energy: -160.918736 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -609.609961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.609961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.609961 (E_RNA) where: Base-Base interactions energy: -317.161 where: short stacking energy: -216.980 Base-Backbone interact. energy: -3.507 local terms energy: -288.941666 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -71.405 flat angles C4'-P-C4' energy: -65.289 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -587.233967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.233967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233967 (E_RNA) where: Base-Base interactions energy: -315.381 where: short stacking energy: -221.853 Base-Backbone interact. energy: -2.830 local terms energy: -269.022543 where: bonds (distance) C4'-P energy: -60.225 bonds (distance) P-C4' energy: -65.115 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -557.333621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.333621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.333621 (E_RNA) where: Base-Base interactions energy: -330.357 where: short stacking energy: -145.642 Base-Backbone interact. energy: -1.497 local terms energy: -225.480053 where: bonds (distance) C4'-P energy: -57.405 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -430.701247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.701247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.701247 (E_RNA) where: Base-Base interactions energy: -231.346 where: short stacking energy: -152.212 Base-Backbone interact. energy: -1.306 local terms energy: -198.049579 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -18.208 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: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -484.359342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.359342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.359342 (E_RNA) where: Base-Base interactions energy: -261.588 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.990 local terms energy: -221.781025 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -429.951675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.951675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.951675 (E_RNA) where: Base-Base interactions energy: -243.545 where: short stacking energy: -134.832 Base-Backbone interact. energy: -1.028 local terms energy: -185.378579 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -458.796924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.796924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.796924 (E_RNA) where: Base-Base interactions energy: -243.478 where: short stacking energy: -138.982 Base-Backbone interact. energy: -1.304 local terms energy: -214.014766 where: bonds (distance) C4'-P energy: -59.174 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -293.208673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.208673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.208673 (E_RNA) where: Base-Base interactions energy: -106.333 where: short stacking energy: -83.858 Base-Backbone interact. energy: -0.473 local terms energy: -186.403174 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -22.800 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: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -275.615544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.615544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.615544 (E_RNA) where: Base-Base interactions energy: -97.270 where: short stacking energy: -92.710 Base-Backbone interact. energy: 0.071 local terms energy: -178.416250 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -35.794 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -246.139877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.139877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.139877 (E_RNA) where: Base-Base interactions energy: -98.723 where: short stacking energy: -81.146 Base-Backbone interact. energy: 3.351 local terms energy: -150.767877 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -5.475 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: 5 Temperature: 0.900000 Total energy: -647.798281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.798281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.798281 (E_RNA) where: Base-Base interactions energy: -387.249 where: short stacking energy: -219.224 Base-Backbone interact. energy: -0.692 local terms energy: -259.856695 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -62.424 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -44.379 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -668.102466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.102466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.102466 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -215.432 Base-Backbone interact. energy: -1.497 local terms energy: -258.181681 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -579.990152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.990152 (E_RNA) where: Base-Base interactions energy: -312.229 where: short stacking energy: -189.139 Base-Backbone interact. energy: -0.817 local terms energy: -266.943897 where: bonds (distance) C4'-P energy: -63.870 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -42.528 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: 5 Temperature: 1.050000 Total energy: -528.763632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.763632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.763632 (E_RNA) where: Base-Base interactions energy: -294.054 where: short stacking energy: -175.494 Base-Backbone interact. energy: 0.494 local terms energy: -235.203975 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -487.370953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.370953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.370953 (E_RNA) where: Base-Base interactions energy: -276.396 where: short stacking energy: -150.361 Base-Backbone interact. energy: -1.167 local terms energy: -209.808485 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -514.936998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.936998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.936998 (E_RNA) where: Base-Base interactions energy: -288.631 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.760 local terms energy: -225.546335 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -23.693 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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -429.014697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.014697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.014697 (E_RNA) where: Base-Base interactions energy: -223.481 where: short stacking energy: -133.849 Base-Backbone interact. energy: -1.443 local terms energy: -204.090389 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -16.553 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -307.371632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.371632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.371632 (E_RNA) where: Base-Base interactions energy: -126.633 where: short stacking energy: -103.626 Base-Backbone interact. energy: 3.198 local terms energy: -183.937024 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -294.998599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.998599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.998599 (E_RNA) where: Base-Base interactions energy: -116.221 where: short stacking energy: -83.868 Base-Backbone interact. energy: -0.670 local terms energy: -178.106846 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: 5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -251.038874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.038874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.038874 (E_RNA) where: Base-Base interactions energy: -95.645 where: short stacking energy: -85.013 Base-Backbone interact. energy: 0.177 local terms energy: -155.570803 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -717.131410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.131410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.131410 (E_RNA) where: Base-Base interactions energy: -445.610 where: short stacking energy: -225.055 Base-Backbone interact. energy: -2.965 local terms energy: -268.556994 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -65.937 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -628.297048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.297048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.297048 (E_RNA) where: Base-Base interactions energy: -359.634 where: short stacking energy: -217.090 Base-Backbone interact. energy: -1.179 local terms energy: -267.484290 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -64.966 flat angles C4'-P-C4' energy: -66.271 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -48.263 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: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -637.490893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.490893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.490893 (E_RNA) where: Base-Base interactions energy: -382.817 where: short stacking energy: -233.977 Base-Backbone interact. energy: 8.970 local terms energy: -263.644040 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -64.435 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -556.540171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.540171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.540171 (E_RNA) where: Base-Base interactions energy: -345.892 where: short stacking energy: -170.491 Base-Backbone interact. energy: -1.233 local terms energy: -209.415474 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -575.705418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.705418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.705418 (E_RNA) where: Base-Base interactions energy: -329.266 where: short stacking energy: -172.090 Base-Backbone interact. energy: -2.322 local terms energy: -244.118036 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -40.177 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: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -455.809205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.809205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.809205 (E_RNA) where: Base-Base interactions energy: -236.358 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.864 local terms energy: -218.587100 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -439.359382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.359382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.359382 (E_RNA) where: Base-Base interactions energy: -248.234 where: short stacking energy: -128.822 Base-Backbone interact. energy: 0.015 local terms energy: -191.140269 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -33.633 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: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -296.602407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.602407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.602407 (E_RNA) where: Base-Base interactions energy: -130.350 where: short stacking energy: -86.197 Base-Backbone interact. energy: -1.151 local terms energy: -165.101610 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -10.985 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -280.763650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.763650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.763650 (E_RNA) where: Base-Base interactions energy: -141.887 where: short stacking energy: -88.365 Base-Backbone interact. energy: -1.731 local terms energy: -137.146605 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -61.372 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: 13.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -287.705425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.705425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.705425 (E_RNA) where: Base-Base interactions energy: -122.915 where: short stacking energy: -75.165 Base-Backbone interact. energy: 1.548 local terms energy: -166.338919 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -765.085838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.085838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.085838 (E_RNA) where: Base-Base interactions energy: -482.334 where: short stacking energy: -242.978 Base-Backbone interact. energy: -0.960 local terms energy: -281.791670 where: bonds (distance) C4'-P energy: -60.108 bonds (distance) P-C4' energy: -69.625 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -718.126957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.126957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.126957 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -241.397 Base-Backbone interact. energy: -1.918 local terms energy: -281.472874 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -66.606 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -46.719 tors. eta vs tors. theta energy: -60.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -594.038709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.038709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038709 (E_RNA) where: Base-Base interactions energy: -335.785 where: short stacking energy: -196.729 Base-Backbone interact. energy: -0.542 local terms energy: -257.711290 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -623.529205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.529205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.529205 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -184.511 Base-Backbone interact. energy: 1.136 local terms energy: -227.602456 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -38.836 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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -602.435800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.435800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.435800 (E_RNA) where: Base-Base interactions energy: -361.861 where: short stacking energy: -190.717 Base-Backbone interact. energy: 2.605 local terms energy: -243.179168 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -62.816 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -531.958973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.958973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.958973 (E_RNA) where: Base-Base interactions energy: -277.694 where: short stacking energy: -145.620 Base-Backbone interact. energy: 0.873 local terms energy: -255.137230 where: bonds (distance) C4'-P energy: -65.964 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -58.998 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -434.850425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.850425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.850425 (E_RNA) where: Base-Base interactions energy: -243.033 where: short stacking energy: -121.656 Base-Backbone interact. energy: -0.860 local terms energy: -190.957508 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -12.611 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -338.892937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.892937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.892937 (E_RNA) where: Base-Base interactions energy: -156.819 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.058 local terms energy: -182.015747 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -28.108 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -270.570965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.570965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.570965 (E_RNA) where: Base-Base interactions energy: -105.179 where: short stacking energy: -98.032 Base-Backbone interact. energy: 2.878 local terms energy: -168.270502 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -39.368 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: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -272.311278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.311278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.311278 (E_RNA) where: Base-Base interactions energy: -108.435 where: short stacking energy: -96.280 Base-Backbone interact. energy: 0.013 local terms energy: -163.889517 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -751.405327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.405327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.405327 (E_RNA) where: Base-Base interactions energy: -480.702 where: short stacking energy: -241.530 Base-Backbone interact. energy: 1.591 local terms energy: -272.294321 where: bonds (distance) C4'-P energy: -64.036 bonds (distance) P-C4' energy: -61.762 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -712.977704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.977704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.977704 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -214.610 Base-Backbone interact. energy: 0.210 local terms energy: -275.729234 where: bonds (distance) C4'-P energy: -62.647 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -70.241 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -667.807839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.807839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.807839 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -205.972 Base-Backbone interact. energy: -0.349 local terms energy: -259.209397 where: bonds (distance) C4'-P energy: -63.177 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -531.951990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.951990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.951990 (E_RNA) where: Base-Base interactions energy: -309.154 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.449 local terms energy: -222.349539 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -599.908217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.908217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.908217 (E_RNA) where: Base-Base interactions energy: -374.957 where: short stacking energy: -193.574 Base-Backbone interact. energy: -1.286 local terms energy: -223.666201 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -486.070921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.070921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.070921 (E_RNA) where: Base-Base interactions energy: -262.403 where: short stacking energy: -155.080 Base-Backbone interact. energy: 2.500 local terms energy: -226.168264 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -63.926 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -454.828489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.828489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.828489 (E_RNA) where: Base-Base interactions energy: -269.517 where: short stacking energy: -141.760 Base-Backbone interact. energy: -0.195 local terms energy: -185.115985 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -10.553 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -330.505443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.505443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.505443 (E_RNA) where: Base-Base interactions energy: -163.690 where: short stacking energy: -82.767 Base-Backbone interact. energy: -1.630 local terms energy: -165.185884 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -17.827 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -330.194562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.194562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.194562 (E_RNA) where: Base-Base interactions energy: -153.274 where: short stacking energy: -94.433 Base-Backbone interact. energy: 2.465 local terms energy: -179.385501 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -259.960340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.960340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.960340 (E_RNA) where: Base-Base interactions energy: -83.617 where: short stacking energy: -70.619 Base-Backbone interact. energy: 1.049 local terms energy: -177.392695 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: 0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -785.085703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.085703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.085703 (E_RNA) where: Base-Base interactions energy: -525.004 where: short stacking energy: -248.012 Base-Backbone interact. energy: -1.640 local terms energy: -258.440979 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -740.203267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.203267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.203267 (E_RNA) where: Base-Base interactions energy: -447.640 where: short stacking energy: -263.550 Base-Backbone interact. energy: -0.638 local terms energy: -291.924854 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -74.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -712.449198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.449198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.449198 (E_RNA) where: Base-Base interactions energy: -439.534 where: short stacking energy: -214.169 Base-Backbone interact. energy: -0.783 local terms energy: -272.132837 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -68.586 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -619.150898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.150898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.150898 (E_RNA) where: Base-Base interactions energy: -378.212 where: short stacking energy: -196.666 Base-Backbone interact. energy: -0.906 local terms energy: -240.032860 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -60.469 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -509.173906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.173906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.173906 (E_RNA) where: Base-Base interactions energy: -274.018 where: short stacking energy: -173.788 Base-Backbone interact. energy: 0.965 local terms energy: -236.120127 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -524.731242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.731242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.731242 (E_RNA) where: Base-Base interactions energy: -304.432 where: short stacking energy: -144.912 Base-Backbone interact. energy: 2.317 local terms energy: -222.615965 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -435.178356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.178356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.178356 (E_RNA) where: Base-Base interactions energy: -248.628 where: short stacking energy: -118.408 Base-Backbone interact. energy: 2.743 local terms energy: -189.293688 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -352.987074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.987074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.987074 (E_RNA) where: Base-Base interactions energy: -169.708 where: short stacking energy: -108.462 Base-Backbone interact. energy: -0.034 local terms energy: -183.245261 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -35.981 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: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -286.650822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.650822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.650822 (E_RNA) where: Base-Base interactions energy: -107.479 where: short stacking energy: -87.379 Base-Backbone interact. energy: -0.505 local terms energy: -178.666225 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -296.553334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.553334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.553334 (E_RNA) where: Base-Base interactions energy: -136.310 where: short stacking energy: -89.782 Base-Backbone interact. energy: -0.393 local terms energy: -159.849922 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: 1.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -811.084744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.084744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.084744 (E_RNA) where: Base-Base interactions energy: -518.981 where: short stacking energy: -270.153 Base-Backbone interact. energy: -0.733 local terms energy: -291.371045 where: bonds (distance) C4'-P energy: -60.767 bonds (distance) P-C4' energy: -72.703 flat angles C4'-P-C4' energy: -65.894 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -58.321 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: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -751.123050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.123050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.123050 (E_RNA) where: Base-Base interactions energy: -458.431 where: short stacking energy: -243.977 Base-Backbone interact. energy: -1.043 local terms energy: -291.649353 where: bonds (distance) C4'-P energy: -59.894 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -67.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -721.719545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.719545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.719545 (E_RNA) where: Base-Base interactions energy: -475.272 where: short stacking energy: -212.752 Base-Backbone interact. energy: -0.487 local terms energy: -245.960019 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -70.930 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -40.220 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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -632.150022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.150022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.150022 (E_RNA) where: Base-Base interactions energy: -372.649 where: short stacking energy: -224.524 Base-Backbone interact. energy: -0.688 local terms energy: -258.812699 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -44.808 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: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -577.877784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.877784 (E_RNA) where: Base-Base interactions energy: -357.094 where: short stacking energy: -191.672 Base-Backbone interact. energy: 0.982 local terms energy: -221.765459 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -455.596078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.596078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.596078 (E_RNA) where: Base-Base interactions energy: -228.167 where: short stacking energy: -139.467 Base-Backbone interact. energy: -3.073 local terms energy: -224.356072 where: bonds (distance) C4'-P energy: -56.815 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -409.029147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.029147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.029147 (E_RNA) where: Base-Base interactions energy: -216.857 where: short stacking energy: -121.509 Base-Backbone interact. energy: -0.822 local terms energy: -191.350050 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -26.035 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: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -378.424259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.424259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.424259 (E_RNA) where: Base-Base interactions energy: -187.046 where: short stacking energy: -96.092 Base-Backbone interact. energy: -2.044 local terms energy: -189.334197 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -6.661 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -290.092672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.092672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.092672 (E_RNA) where: Base-Base interactions energy: -127.802 where: short stacking energy: -67.595 Base-Backbone interact. energy: -1.840 local terms energy: -160.449959 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: 3.290 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: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -307.611530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.611530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.611530 (E_RNA) where: Base-Base interactions energy: -147.624 where: short stacking energy: -75.095 Base-Backbone interact. energy: 1.076 local terms energy: -161.063680 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: 7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -790.422332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.422332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.422332 (E_RNA) where: Base-Base interactions energy: -511.111 where: short stacking energy: -242.000 Base-Backbone interact. energy: -0.399 local terms energy: -278.912801 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -65.949 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -751.924501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.924501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.924501 (E_RNA) where: Base-Base interactions energy: -488.312 where: short stacking energy: -226.500 Base-Backbone interact. energy: -2.100 local terms energy: -261.512187 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -67.824 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -739.725695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.725695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.725695 (E_RNA) where: Base-Base interactions energy: -471.421 where: short stacking energy: -245.718 Base-Backbone interact. energy: -1.430 local terms energy: -266.874893 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -55.564 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: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -612.257561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.257561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.257561 (E_RNA) where: Base-Base interactions energy: -372.820 where: short stacking energy: -198.376 Base-Backbone interact. energy: -1.033 local terms energy: -238.405363 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -658.038621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.038621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.038621 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -186.103 Base-Backbone interact. energy: -2.365 local terms energy: -243.822088 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -70.011 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -517.093616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.093616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.093616 (E_RNA) where: Base-Base interactions energy: -292.967 where: short stacking energy: -141.253 Base-Backbone interact. energy: -1.782 local terms energy: -222.344463 where: bonds (distance) C4'-P energy: -61.739 bonds (distance) P-C4' energy: -59.197 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -435.275841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.275841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.275841 (E_RNA) where: Base-Base interactions energy: -216.078 where: short stacking energy: -141.343 Base-Backbone interact. energy: -1.609 local terms energy: -217.588098 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -437.535718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.535718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.535718 (E_RNA) where: Base-Base interactions energy: -241.691 where: short stacking energy: -132.983 Base-Backbone interact. energy: -1.428 local terms energy: -194.416857 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -27.717 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: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -273.268082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.268082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.268082 (E_RNA) where: Base-Base interactions energy: -99.552 where: short stacking energy: -90.888 Base-Backbone interact. energy: 1.236 local terms energy: -174.951673 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: 7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -308.461716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.461716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.461716 (E_RNA) where: Base-Base interactions energy: -136.107 where: short stacking energy: -90.796 Base-Backbone interact. energy: -0.895 local terms energy: -171.458913 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -58.737 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: 6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -783.136634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.136634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.136634 (E_RNA) where: Base-Base interactions energy: -507.539 where: short stacking energy: -245.679 Base-Backbone interact. energy: 0.198 local terms energy: -275.795494 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -54.368 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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -782.063462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.063462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.063462 (E_RNA) where: Base-Base interactions energy: -511.813 where: short stacking energy: -238.596 Base-Backbone interact. energy: 0.640 local terms energy: -270.890778 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -65.211 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -768.217609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.217609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.217609 (E_RNA) where: Base-Base interactions energy: -485.821 where: short stacking energy: -243.798 Base-Backbone interact. energy: -2.644 local terms energy: -279.752518 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -63.442 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -594.136375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.136375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.136375 (E_RNA) where: Base-Base interactions energy: -354.040 where: short stacking energy: -190.706 Base-Backbone interact. energy: -1.679 local terms energy: -238.417519 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -748.996489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.996489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.996489 (E_RNA) where: Base-Base interactions energy: -494.691 where: short stacking energy: -226.482 Base-Backbone interact. energy: -1.742 local terms energy: -252.563357 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -64.223 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -49.164 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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -486.027431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.027431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.027431 (E_RNA) where: Base-Base interactions energy: -273.784 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.879 local terms energy: -211.364674 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -63.676 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -476.830811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.830811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.830811 (E_RNA) where: Base-Base interactions energy: -278.501 where: short stacking energy: -130.660 Base-Backbone interact. energy: 0.033 local terms energy: -198.362654 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -427.827661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.827661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.827661 (E_RNA) where: Base-Base interactions energy: -222.500 where: short stacking energy: -116.336 Base-Backbone interact. energy: -1.290 local terms energy: -204.038015 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -12.678 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: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -327.668678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.668678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.668678 (E_RNA) where: Base-Base interactions energy: -139.694 where: short stacking energy: -89.769 Base-Backbone interact. energy: -2.552 local terms energy: -185.423125 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -62.840 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -2.954 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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -273.766657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.766657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.766657 (E_RNA) where: Base-Base interactions energy: -117.976 where: short stacking energy: -76.684 Base-Backbone interact. energy: -1.071 local terms energy: -154.720151 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -23.453 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: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -805.631384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.631384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.631384 (E_RNA) where: Base-Base interactions energy: -519.865 where: short stacking energy: -250.503 Base-Backbone interact. energy: 0.088 local terms energy: -285.854996 where: bonds (distance) C4'-P energy: -63.418 bonds (distance) P-C4' energy: -61.883 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -60.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -814.688870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.688870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.688870 (E_RNA) where: Base-Base interactions energy: -519.589 where: short stacking energy: -244.655 Base-Backbone interact. energy: -2.776 local terms energy: -292.324513 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -47.094 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -737.786640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.786640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.786640 (E_RNA) where: Base-Base interactions energy: -468.472 where: short stacking energy: -220.298 Base-Backbone interact. energy: -0.861 local terms energy: -268.453518 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -59.038 flat angles C4'-P-C4' energy: -64.083 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -47.356 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: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -768.096977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.096977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.096977 (E_RNA) where: Base-Base interactions energy: -519.307 where: short stacking energy: -237.072 Base-Backbone interact. energy: 0.776 local terms energy: -249.565491 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -595.617149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.617149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.617149 (E_RNA) where: Base-Base interactions energy: -353.017 where: short stacking energy: -183.026 Base-Backbone interact. energy: -0.264 local terms energy: -242.335672 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -63.149 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -529.918462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.918462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.918462 (E_RNA) where: Base-Base interactions energy: -308.388 where: short stacking energy: -158.940 Base-Backbone interact. energy: -1.068 local terms energy: -220.461866 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -33.731 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: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -460.487222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.487222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.487222 (E_RNA) where: Base-Base interactions energy: -258.176 where: short stacking energy: -150.142 Base-Backbone interact. energy: -1.667 local terms energy: -200.644593 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -18.229 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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -378.634263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.634263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.634263 (E_RNA) where: Base-Base interactions energy: -189.714 where: short stacking energy: -108.868 Base-Backbone interact. energy: 0.257 local terms energy: -189.177226 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -360.403667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.403667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.403667 (E_RNA) where: Base-Base interactions energy: -159.019 where: short stacking energy: -98.268 Base-Backbone interact. energy: -0.207 local terms energy: -201.177606 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -272.052005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.052005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.052005 (E_RNA) where: Base-Base interactions energy: -106.109 where: short stacking energy: -68.520 Base-Backbone interact. energy: 0.430 local terms energy: -166.372480 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -66.003 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -865.581347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.581347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.581347 (E_RNA) where: Base-Base interactions energy: -572.633 where: short stacking energy: -258.858 Base-Backbone interact. energy: 1.808 local terms energy: -294.756694 where: bonds (distance) C4'-P energy: -63.764 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -46.764 tors. eta vs tors. theta energy: -65.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -760.193313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.193313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.193313 (E_RNA) where: Base-Base interactions energy: -491.191 where: short stacking energy: -221.877 Base-Backbone interact. energy: -2.220 local terms energy: -266.782151 where: bonds (distance) C4'-P energy: -52.489 bonds (distance) P-C4' energy: -60.476 flat angles C4'-P-C4' energy: -64.401 flat angles P-C4'-P energy: -46.805 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -824.536182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.536182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.536182 (E_RNA) where: Base-Base interactions energy: -542.790 where: short stacking energy: -235.172 Base-Backbone interact. energy: 1.734 local terms energy: -283.480038 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -728.428083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.428083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.428083 (E_RNA) where: Base-Base interactions energy: -468.852 where: short stacking energy: -227.856 Base-Backbone interact. energy: -0.819 local terms energy: -258.756794 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -45.117 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: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -601.924160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.924160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.924160 (E_RNA) where: Base-Base interactions energy: -359.724 where: short stacking energy: -205.495 Base-Backbone interact. energy: -0.285 local terms energy: -241.914918 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -552.075297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.075297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.075297 (E_RNA) where: Base-Base interactions energy: -318.364 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.176 local terms energy: -233.535455 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -25.860 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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -417.246496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.246496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.246496 (E_RNA) where: Base-Base interactions energy: -217.366 where: short stacking energy: -138.437 Base-Backbone interact. energy: 0.018 local terms energy: -199.898858 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -16.489 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: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -409.374553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.374553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.374553 (E_RNA) where: Base-Base interactions energy: -205.879 where: short stacking energy: -116.021 Base-Backbone interact. energy: 1.365 local terms energy: -204.860583 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -336.006921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.006921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.006921 (E_RNA) where: Base-Base interactions energy: -138.596 where: short stacking energy: -81.919 Base-Backbone interact. energy: -1.414 local terms energy: -195.996891 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -244.563054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.563054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.563054 (E_RNA) where: Base-Base interactions energy: -90.855 where: short stacking energy: -87.987 Base-Backbone interact. energy: 1.612 local terms energy: -155.319720 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -33.896 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -859.395221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.395221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.395221 (E_RNA) where: Base-Base interactions energy: -571.918 where: short stacking energy: -265.296 Base-Backbone interact. energy: 0.729 local terms energy: -288.206145 where: bonds (distance) C4'-P energy: -57.194 bonds (distance) P-C4' energy: -64.844 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -64.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -869.009890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.009890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.009890 (E_RNA) where: Base-Base interactions energy: -584.078 where: short stacking energy: -265.604 Base-Backbone interact. energy: 2.307 local terms energy: -287.239008 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -61.489 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -745.686898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.686898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.686898 (E_RNA) where: Base-Base interactions energy: -473.157 where: short stacking energy: -229.512 Base-Backbone interact. energy: 1.872 local terms energy: -274.402298 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -63.911 flat angles C4'-P-C4' energy: -62.672 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -707.648342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.648342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.648342 (E_RNA) where: Base-Base interactions energy: -442.663 where: short stacking energy: -205.822 Base-Backbone interact. energy: -1.483 local terms energy: -263.502116 where: bonds (distance) C4'-P energy: -57.135 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -575.144979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.144979 (E_RNA) where: Base-Base interactions energy: -325.699 where: short stacking energy: -179.194 Base-Backbone interact. energy: -0.798 local terms energy: -248.648013 where: bonds (distance) C4'-P energy: -55.860 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -32.256 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: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -588.302007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.302007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.302007 (E_RNA) where: Base-Base interactions energy: -360.308 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.788 local terms energy: -227.205989 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -61.581 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -462.103594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.103594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.103594 (E_RNA) where: Base-Base interactions energy: -246.030 where: short stacking energy: -115.125 Base-Backbone interact. energy: -1.963 local terms energy: -214.110198 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -12.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -404.724661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.724661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.724661 (E_RNA) where: Base-Base interactions energy: -196.888 where: short stacking energy: -134.786 Base-Backbone interact. energy: 0.598 local terms energy: -208.434904 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -66.401 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -411.269871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.269871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.269871 (E_RNA) where: Base-Base interactions energy: -219.275 where: short stacking energy: -130.919 Base-Backbone interact. energy: -0.531 local terms energy: -191.464337 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -14.177 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: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -243.921259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.921259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.921259 (E_RNA) where: Base-Base interactions energy: -87.192 where: short stacking energy: -74.188 Base-Backbone interact. energy: 5.297 local terms energy: -162.026573 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -25.183 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: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -896.482106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.482106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.482106 (E_RNA) where: Base-Base interactions energy: -595.556 where: short stacking energy: -283.595 Base-Backbone interact. energy: -0.820 local terms energy: -300.106175 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -64.458 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -79.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -853.056136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.056136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.056136 (E_RNA) where: Base-Base interactions energy: -561.251 where: short stacking energy: -260.123 Base-Backbone interact. energy: -0.938 local terms energy: -290.867118 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -68.764 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -64.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -728.166675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.166675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.166675 (E_RNA) where: Base-Base interactions energy: -460.177 where: short stacking energy: -224.463 Base-Backbone interact. energy: -2.874 local terms energy: -265.115072 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -756.105334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.105334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.105334 (E_RNA) where: Base-Base interactions energy: -480.763 where: short stacking energy: -214.389 Base-Backbone interact. energy: -1.346 local terms energy: -273.997091 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -622.845061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.845061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.845061 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -184.919 Base-Backbone interact. energy: -1.096 local terms energy: -230.739711 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -564.411285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.411285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.411285 (E_RNA) where: Base-Base interactions energy: -328.979 where: short stacking energy: -167.948 Base-Backbone interact. energy: -1.954 local terms energy: -233.477731 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -22.324 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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -455.362205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.362205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.362205 (E_RNA) where: Base-Base interactions energy: -243.817 where: short stacking energy: -130.409 Base-Backbone interact. energy: -2.460 local terms energy: -209.085439 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -385.268189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.268189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.268189 (E_RNA) where: Base-Base interactions energy: -215.596 where: short stacking energy: -104.251 Base-Backbone interact. energy: -2.050 local terms energy: -167.622877 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -370.277726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.277726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.277726 (E_RNA) where: Base-Base interactions energy: -202.041 where: short stacking energy: -86.981 Base-Backbone interact. energy: -0.970 local terms energy: -167.266628 where: bonds (distance) C4'-P energy: -61.312 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: 5.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -290.491259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.491259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.491259 (E_RNA) where: Base-Base interactions energy: -115.793 where: short stacking energy: -103.522 Base-Backbone interact. energy: -1.528 local terms energy: -173.169901 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -890.194104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.194104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.194104 (E_RNA) where: Base-Base interactions energy: -581.204 where: short stacking energy: -294.048 Base-Backbone interact. energy: -2.452 local terms energy: -306.538737 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -59.313 flat angles C4'-P-C4' energy: -63.110 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -83.771 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: 17 Temperature: 0.950000 Total energy: -813.789248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.789248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.789248 (E_RNA) where: Base-Base interactions energy: -519.003 where: short stacking energy: -248.609 Base-Backbone interact. energy: -1.769 local terms energy: -293.017740 where: bonds (distance) C4'-P energy: -61.374 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -62.172 flat angles P-C4'-P energy: -46.091 tors. eta vs tors. theta energy: -62.739 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -734.974866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.974866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.974866 (E_RNA) where: Base-Base interactions energy: -464.639 where: short stacking energy: -215.162 Base-Backbone interact. energy: -0.867 local terms energy: -269.468477 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -62.933 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -45.567 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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -759.426828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.426828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.426828 (E_RNA) where: Base-Base interactions energy: -493.909 where: short stacking energy: -233.173 Base-Backbone interact. energy: 1.558 local terms energy: -267.075888 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -59.488 flat angles C4'-P-C4' energy: -68.681 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -48.589 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: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -635.247050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.247050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.247050 (E_RNA) where: Base-Base interactions energy: -393.266 where: short stacking energy: -169.633 Base-Backbone interact. energy: -1.787 local terms energy: -240.194728 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -523.704848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.704848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.704848 (E_RNA) where: Base-Base interactions energy: -305.792 where: short stacking energy: -159.422 Base-Backbone interact. energy: 0.897 local terms energy: -218.809609 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -392.755174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.755174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.755174 (E_RNA) where: Base-Base interactions energy: -185.738 where: short stacking energy: -94.854 Base-Backbone interact. energy: -2.762 local terms energy: -204.255100 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -392.107001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.107001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.107001 (E_RNA) where: Base-Base interactions energy: -207.770 where: short stacking energy: -116.329 Base-Backbone interact. energy: 2.169 local terms energy: -186.506234 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -41.545 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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -328.888137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.888137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.888137 (E_RNA) where: Base-Base interactions energy: -161.978 where: short stacking energy: -83.014 Base-Backbone interact. energy: 0.718 local terms energy: -167.627567 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -263.924203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.924203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.924203 (E_RNA) where: Base-Base interactions energy: -95.466 where: short stacking energy: -67.930 Base-Backbone interact. energy: 0.043 local terms energy: -168.501464 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: 5.262 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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -877.647465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.647465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.647465 (E_RNA) where: Base-Base interactions energy: -574.768 where: short stacking energy: -267.888 Base-Backbone interact. energy: -1.952 local terms energy: -300.927426 where: bonds (distance) C4'-P energy: -59.840 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -72.565 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -66.874 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -834.899493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.899493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.899493 (E_RNA) where: Base-Base interactions energy: -545.518 where: short stacking energy: -278.857 Base-Backbone interact. energy: 1.786 local terms energy: -291.167104 where: bonds (distance) C4'-P energy: -57.782 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -810.784568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.784568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.784568 (E_RNA) where: Base-Base interactions energy: -539.316 where: short stacking energy: -241.194 Base-Backbone interact. energy: 0.340 local terms energy: -271.808154 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -57.431 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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -695.433991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.433991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.433991 (E_RNA) where: Base-Base interactions energy: -449.649 where: short stacking energy: -209.323 Base-Backbone interact. energy: 2.303 local terms energy: -248.088191 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -60.735 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -45.389 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: 18 Temperature: 1.100000 Total energy: -611.699212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.699212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.699212 (E_RNA) where: Base-Base interactions energy: -375.673 where: short stacking energy: -196.341 Base-Backbone interact. energy: -0.840 local terms energy: -235.185772 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -528.891889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.891889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.891889 (E_RNA) where: Base-Base interactions energy: -299.035 where: short stacking energy: -155.069 Base-Backbone interact. energy: 0.041 local terms energy: -229.898363 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -58.677 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -412.353208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.353208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.353208 (E_RNA) where: Base-Base interactions energy: -172.292 where: short stacking energy: -107.398 Base-Backbone interact. energy: 0.929 local terms energy: -240.989499 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -436.683839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.683839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.683839 (E_RNA) where: Base-Base interactions energy: -239.182 where: short stacking energy: -135.122 Base-Backbone interact. energy: -0.235 local terms energy: -197.266956 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -259.848461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.848461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.848461 (E_RNA) where: Base-Base interactions energy: -101.991 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.533 local terms energy: -157.324948 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -280.097671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.097671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.097671 (E_RNA) where: Base-Base interactions energy: -134.435 where: short stacking energy: -77.491 Base-Backbone interact. energy: 1.097 local terms energy: -146.759775 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: 3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -884.097527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.097527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.097527 (E_RNA) where: Base-Base interactions energy: -585.468 where: short stacking energy: -268.261 Base-Backbone interact. energy: -1.787 local terms energy: -296.842697 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -67.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -848.910526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.910526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.910526 (E_RNA) where: Base-Base interactions energy: -548.631 where: short stacking energy: -258.784 Base-Backbone interact. energy: -2.352 local terms energy: -297.927796 where: bonds (distance) C4'-P energy: -64.057 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -807.871434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.871434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.871434 (E_RNA) where: Base-Base interactions energy: -509.667 where: short stacking energy: -255.122 Base-Backbone interact. energy: -0.893 local terms energy: -297.311984 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -64.052 flat angles C4'-P-C4' energy: -67.952 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -62.677 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: 19 Temperature: 1.050000 Total energy: -693.664349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.664349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.664349 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -227.237 Base-Backbone interact. energy: -0.698 local terms energy: -251.392708 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -53.721 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: 19 Temperature: 1.100000 Total energy: -631.410640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.410640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.410640 (E_RNA) where: Base-Base interactions energy: -378.416 where: short stacking energy: -203.497 Base-Backbone interact. energy: -0.880 local terms energy: -252.114440 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -554.440272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.440272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.440272 (E_RNA) where: Base-Base interactions energy: -324.312 where: short stacking energy: -181.059 Base-Backbone interact. energy: 0.832 local terms energy: -230.959847 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -44.558 tors. eta vs tors. theta energy: -36.487 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: 19 Temperature: 1.200000 Total energy: -426.069852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.069852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.069852 (E_RNA) where: Base-Base interactions energy: -217.799 where: short stacking energy: -119.895 Base-Backbone interact. energy: 1.628 local terms energy: -209.898496 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -57.915 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -9.585 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: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -409.256097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.256097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.256097 (E_RNA) where: Base-Base interactions energy: -226.466 where: short stacking energy: -105.681 Base-Backbone interact. energy: -1.027 local terms energy: -181.763895 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -26.307 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -264.000828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.000828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.000828 (E_RNA) where: Base-Base interactions energy: -103.150 where: short stacking energy: -77.884 Base-Backbone interact. energy: -0.800 local terms energy: -160.050627 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -60.272 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: 7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -318.448276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.448276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.448276 (E_RNA) where: Base-Base interactions energy: -159.777 where: short stacking energy: -95.966 Base-Backbone interact. energy: -2.547 local terms energy: -156.124096 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -15.801 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: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -886.725132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.725132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.725132 (E_RNA) where: Base-Base interactions energy: -579.205 where: short stacking energy: -272.497 Base-Backbone interact. energy: -2.017 local terms energy: -305.503036 where: bonds (distance) C4'-P energy: -65.087 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -63.657 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -887.238990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.238990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.238990 (E_RNA) where: Base-Base interactions energy: -580.827 where: short stacking energy: -280.775 Base-Backbone interact. energy: -0.267 local terms energy: -306.145410 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -70.372 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -74.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -845.524445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.524445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.524445 (E_RNA) where: Base-Base interactions energy: -547.902 where: short stacking energy: -283.564 Base-Backbone interact. energy: -0.775 local terms energy: -296.847237 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -49.595 tors. eta vs tors. theta energy: -70.966 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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -651.127132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.127132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.127132 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -184.773 Base-Backbone interact. energy: 0.344 local terms energy: -232.250848 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -649.060940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.060940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.060940 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -190.106 Base-Backbone interact. energy: -1.672 local terms energy: -242.060759 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -526.342326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.342326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.342326 (E_RNA) where: Base-Base interactions energy: -289.996 where: short stacking energy: -154.596 Base-Backbone interact. energy: -1.448 local terms energy: -234.897945 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -62.075 flat angles C4'-P-C4' energy: -60.259 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -414.808332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.808332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.808332 (E_RNA) where: Base-Base interactions energy: -189.192 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.153 local terms energy: -225.463645 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -64.677 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -404.321142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.321142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.321142 (E_RNA) where: Base-Base interactions energy: -204.436 where: short stacking energy: -136.770 Base-Backbone interact. energy: -2.025 local terms energy: -197.860413 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -61.509 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -29.552 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: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -332.835957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.835957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.835957 (E_RNA) where: Base-Base interactions energy: -178.835 where: short stacking energy: -92.182 Base-Backbone interact. energy: 0.710 local terms energy: -154.710860 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: 4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -230.592445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.592445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.592445 (E_RNA) where: Base-Base interactions energy: -82.500 where: short stacking energy: -81.628 Base-Backbone interact. energy: 1.587 local terms energy: -149.679721 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: 6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -873.930312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.930312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.930312 (E_RNA) where: Base-Base interactions energy: -572.484 where: short stacking energy: -273.978 Base-Backbone interact. energy: -2.088 local terms energy: -299.358056 where: bonds (distance) C4'-P energy: -59.600 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -49.837 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -871.067648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.067648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.067648 (E_RNA) where: Base-Base interactions energy: -568.053 where: short stacking energy: -277.338 Base-Backbone interact. energy: -0.217 local terms energy: -302.797762 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -65.169 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -72.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -792.421484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.421484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.421484 (E_RNA) where: Base-Base interactions energy: -518.420 where: short stacking energy: -259.356 Base-Backbone interact. energy: 1.455 local terms energy: -275.455956 where: bonds (distance) C4'-P energy: -61.687 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -64.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -664.649005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.649005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.649005 (E_RNA) where: Base-Base interactions energy: -418.644 where: short stacking energy: -194.442 Base-Backbone interact. energy: -0.848 local terms energy: -245.157291 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -46.483 tors. eta vs tors. theta energy: -36.385 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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -640.086758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.086758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.086758 (E_RNA) where: Base-Base interactions energy: -393.567 where: short stacking energy: -184.154 Base-Backbone interact. energy: -2.186 local terms energy: -244.333402 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -60.441 flat angles C4'-P-C4' energy: -64.561 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -550.256060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.256060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.256060 (E_RNA) where: Base-Base interactions energy: -328.446 where: short stacking energy: -184.255 Base-Backbone interact. energy: -0.554 local terms energy: -221.256280 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -445.009472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.009472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.009472 (E_RNA) where: Base-Base interactions energy: -237.548 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.461 local terms energy: -207.000612 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -393.488257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.488257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.488257 (E_RNA) where: Base-Base interactions energy: -216.966 where: short stacking energy: -107.429 Base-Backbone interact. energy: 0.021 local terms energy: -176.543210 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: 3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -385.674958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.674958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.674958 (E_RNA) where: Base-Base interactions energy: -199.478 where: short stacking energy: -114.210 Base-Backbone interact. energy: -1.702 local terms energy: -184.495111 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -60.798 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -257.065087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.065087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.065087 (E_RNA) where: Base-Base interactions energy: -81.787 where: short stacking energy: -72.469 Base-Backbone interact. energy: -0.317 local terms energy: -174.961229 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -30.557 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: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -863.850293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.850293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.850293 (E_RNA) where: Base-Base interactions energy: -555.516 where: short stacking energy: -265.630 Base-Backbone interact. energy: -0.080 local terms energy: -308.254643 where: bonds (distance) C4'-P energy: -63.384 bonds (distance) P-C4' energy: -69.261 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -55.607 tors. eta vs tors. theta energy: -60.268 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: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -879.603951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.603951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.603951 (E_RNA) where: Base-Base interactions energy: -597.348 where: short stacking energy: -275.233 Base-Backbone interact. energy: -1.322 local terms energy: -280.933585 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -63.426 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -68.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -817.263797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.263797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.263797 (E_RNA) where: Base-Base interactions energy: -540.919 where: short stacking energy: -267.073 Base-Backbone interact. energy: -0.590 local terms energy: -275.754944 where: bonds (distance) C4'-P energy: -62.998 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -715.964975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.964975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.964975 (E_RNA) where: Base-Base interactions energy: -462.190 where: short stacking energy: -206.224 Base-Backbone interact. energy: -2.266 local terms energy: -251.508206 where: bonds (distance) C4'-P energy: -62.382 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -32.018 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: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -606.876341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.876341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.876341 (E_RNA) where: Base-Base interactions energy: -371.482 where: short stacking energy: -183.411 Base-Backbone interact. energy: -0.295 local terms energy: -235.099160 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -547.896107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.896107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.896107 (E_RNA) where: Base-Base interactions energy: -335.083 where: short stacking energy: -181.871 Base-Backbone interact. energy: -2.304 local terms energy: -210.508896 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -426.065078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.065078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.065078 (E_RNA) where: Base-Base interactions energy: -238.381 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.477 local terms energy: -187.206326 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -415.048150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.048150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.048150 (E_RNA) where: Base-Base interactions energy: -208.581 where: short stacking energy: -118.993 Base-Backbone interact. energy: -1.440 local terms energy: -205.027343 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -461.275632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.275632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.275632 (E_RNA) where: Base-Base interactions energy: -271.769 where: short stacking energy: -143.143 Base-Backbone interact. energy: 1.558 local terms energy: -191.064380 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -281.097541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.097541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.097541 (E_RNA) where: Base-Base interactions energy: -124.164 where: short stacking energy: -86.747 Base-Backbone interact. energy: -1.846 local terms energy: -155.087088 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: 0.667 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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -862.020846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.020846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.020846 (E_RNA) where: Base-Base interactions energy: -568.069 where: short stacking energy: -271.558 Base-Backbone interact. energy: -2.155 local terms energy: -291.796130 where: bonds (distance) C4'-P energy: -65.167 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -865.547282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.547282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.547282 (E_RNA) where: Base-Base interactions energy: -568.001 where: short stacking energy: -258.155 Base-Backbone interact. energy: -2.193 local terms energy: -295.353246 where: bonds (distance) C4'-P energy: -62.483 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -73.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -825.809050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.809050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.809050 (E_RNA) where: Base-Base interactions energy: -556.605 where: short stacking energy: -259.668 Base-Backbone interact. energy: -1.370 local terms energy: -267.834236 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -61.657 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -65.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -683.002510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.002510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.002510 (E_RNA) where: Base-Base interactions energy: -432.681 where: short stacking energy: -194.666 Base-Backbone interact. energy: -2.461 local terms energy: -247.861192 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -610.566620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.566620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566620 (E_RNA) where: Base-Base interactions energy: -381.471 where: short stacking energy: -199.943 Base-Backbone interact. energy: 0.895 local terms energy: -229.990840 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -543.604870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.604870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.604870 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -182.671 Base-Backbone interact. energy: 4.360 local terms energy: -229.000921 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -36.867 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: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -510.232257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.232257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.232257 (E_RNA) where: Base-Base interactions energy: -317.878 where: short stacking energy: -134.155 Base-Backbone interact. energy: -1.979 local terms energy: -190.375481 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -417.890343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.890343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.890343 (E_RNA) where: Base-Base interactions energy: -223.351 where: short stacking energy: -122.855 Base-Backbone interact. energy: -1.123 local terms energy: -193.416595 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -29.560 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: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -414.489256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.489256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.489256 (E_RNA) where: Base-Base interactions energy: -240.391 where: short stacking energy: -121.561 Base-Backbone interact. energy: -0.986 local terms energy: -173.112429 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: 2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -259.185720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.185720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.185720 (E_RNA) where: Base-Base interactions energy: -105.514 where: short stacking energy: -92.533 Base-Backbone interact. energy: -0.101 local terms energy: -153.570655 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: 6.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -870.645350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.645350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.645350 (E_RNA) where: Base-Base interactions energy: -575.136 where: short stacking energy: -264.402 Base-Backbone interact. energy: -2.058 local terms energy: -293.450956 where: bonds (distance) C4'-P energy: -69.997 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -66.350 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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -855.759412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.759412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.759412 (E_RNA) where: Base-Base interactions energy: -548.056 where: short stacking energy: -277.884 Base-Backbone interact. energy: -0.164 local terms energy: -307.539412 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -66.273 flat angles C4'-P-C4' energy: -71.299 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -78.845 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: 24 Temperature: 1.000000 Total energy: -827.321583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.321583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.321583 (E_RNA) where: Base-Base interactions energy: -545.867 where: short stacking energy: -266.079 Base-Backbone interact. energy: 1.147 local terms energy: -282.601364 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -47.918 tors. eta vs tors. theta energy: -68.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -654.486609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.486609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.486609 (E_RNA) where: Base-Base interactions energy: -416.671 where: short stacking energy: -180.065 Base-Backbone interact. energy: 0.911 local terms energy: -238.727086 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -601.116308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.116308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.116308 (E_RNA) where: Base-Base interactions energy: -365.764 where: short stacking energy: -197.920 Base-Backbone interact. energy: -0.993 local terms energy: -234.358419 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -42.869 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: 24 Temperature: 1.150000 Total energy: -535.574094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.574094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.574094 (E_RNA) where: Base-Base interactions energy: -327.495 where: short stacking energy: -181.082 Base-Backbone interact. energy: 2.456 local terms energy: -210.535252 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -485.984168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.984168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.984168 (E_RNA) where: Base-Base interactions energy: -281.419 where: short stacking energy: -147.747 Base-Backbone interact. energy: 0.448 local terms energy: -205.014013 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -411.890584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.890584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.890584 (E_RNA) where: Base-Base interactions energy: -232.813 where: short stacking energy: -105.115 Base-Backbone interact. energy: 1.417 local terms energy: -180.494588 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -465.541554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.541554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541554 (E_RNA) where: Base-Base interactions energy: -266.439 where: short stacking energy: -136.290 Base-Backbone interact. energy: 2.002 local terms energy: -201.104863 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -31.895 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: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -251.820188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.820188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.820188 (E_RNA) where: Base-Base interactions energy: -98.242 where: short stacking energy: -74.895 Base-Backbone interact. energy: -0.156 local terms energy: -153.421707 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: 15.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -882.640221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.640221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.640221 (E_RNA) where: Base-Base interactions energy: -578.840 where: short stacking energy: -275.206 Base-Backbone interact. energy: -1.797 local terms energy: -302.002890 where: bonds (distance) C4'-P energy: -60.392 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -50.651 tors. eta vs tors. theta energy: -71.408 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -842.027323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.027323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.027323 (E_RNA) where: Base-Base interactions energy: -552.658 where: short stacking energy: -253.312 Base-Backbone interact. energy: -2.629 local terms energy: -286.740127 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -60.935 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -816.111754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.111754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.111754 (E_RNA) where: Base-Base interactions energy: -557.445 where: short stacking energy: -255.426 Base-Backbone interact. energy: 0.476 local terms energy: -259.142261 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -64.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -685.167112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.167112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.167112 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -217.899 Base-Backbone interact. energy: -1.223 local terms energy: -256.196519 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -648.279250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.279250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.279250 (E_RNA) where: Base-Base interactions energy: -419.578 where: short stacking energy: -184.754 Base-Backbone interact. energy: 2.094 local terms energy: -230.795355 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -25.100 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: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -553.123156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.123156 (E_RNA) where: Base-Base interactions energy: -336.617 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.965 local terms energy: -215.540601 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -60.700 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -497.760632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.760632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.760632 (E_RNA) where: Base-Base interactions energy: -288.356 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.825 local terms energy: -208.579358 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -11.830 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: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -440.004069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.004069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.004069 (E_RNA) where: Base-Base interactions energy: -250.203 where: short stacking energy: -116.056 Base-Backbone interact. energy: 4.273 local terms energy: -194.073870 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -385.237434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.237434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.237434 (E_RNA) where: Base-Base interactions energy: -188.698 where: short stacking energy: -125.125 Base-Backbone interact. energy: 0.932 local terms energy: -197.471830 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -32.406 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: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -264.995170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.995170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.995170 (E_RNA) where: Base-Base interactions energy: -87.802 where: short stacking energy: -80.969 Base-Backbone interact. energy: -0.880 local terms energy: -176.312789 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -886.396060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.396060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.396060 (E_RNA) where: Base-Base interactions energy: -576.400 where: short stacking energy: -261.131 Base-Backbone interact. energy: 0.540 local terms energy: -310.536149 where: bonds (distance) C4'-P energy: -63.614 bonds (distance) P-C4' energy: -65.340 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -850.926404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.926404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.926404 (E_RNA) where: Base-Base interactions energy: -564.766 where: short stacking energy: -265.794 Base-Backbone interact. energy: -0.984 local terms energy: -285.176597 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -68.856 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -814.737122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.737122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.737122 (E_RNA) where: Base-Base interactions energy: -526.801 where: short stacking energy: -257.674 Base-Backbone interact. energy: 1.050 local terms energy: -288.986464 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -67.183 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -660.116872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.116872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.116872 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -192.491 Base-Backbone interact. energy: 2.171 local terms energy: -249.036968 where: bonds (distance) C4'-P energy: -57.914 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -65.150 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -38.506 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: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -667.015093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.015093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.015093 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -185.280 Base-Backbone interact. energy: -1.300 local terms energy: -249.101054 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -544.788978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.788978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.788978 (E_RNA) where: Base-Base interactions energy: -352.256 where: short stacking energy: -158.613 Base-Backbone interact. energy: 0.025 local terms energy: -192.557776 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -499.989032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.989032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.989032 (E_RNA) where: Base-Base interactions energy: -290.743 where: short stacking energy: -147.194 Base-Backbone interact. energy: -0.570 local terms energy: -208.675117 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -357.334575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.334575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.334575 (E_RNA) where: Base-Base interactions energy: -170.808 where: short stacking energy: -83.162 Base-Backbone interact. energy: -0.339 local terms energy: -186.187299 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -348.472356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.472356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.472356 (E_RNA) where: Base-Base interactions energy: -187.008 where: short stacking energy: -105.431 Base-Backbone interact. energy: -1.508 local terms energy: -159.956388 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -4.577 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: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -259.007559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.007559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.007559 (E_RNA) where: Base-Base interactions energy: -83.596 where: short stacking energy: -74.370 Base-Backbone interact. energy: 2.079 local terms energy: -177.491265 where: bonds (distance) C4'-P energy: -60.186 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: 4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -900.406079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.406079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.406079 (E_RNA) where: Base-Base interactions energy: -595.787 where: short stacking energy: -278.393 Base-Backbone interact. energy: -4.133 local terms energy: -300.486149 where: bonds (distance) C4'-P energy: -65.576 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -70.902 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -879.167600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.167600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.167600 (E_RNA) where: Base-Base interactions energy: -581.594 where: short stacking energy: -262.844 Base-Backbone interact. energy: -0.951 local terms energy: -296.622572 where: bonds (distance) C4'-P energy: -60.505 bonds (distance) P-C4' energy: -66.588 flat angles C4'-P-C4' energy: -63.333 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -63.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -825.635424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.635424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.635424 (E_RNA) where: Base-Base interactions energy: -535.155 where: short stacking energy: -266.361 Base-Backbone interact. energy: -1.433 local terms energy: -289.047477 where: bonds (distance) C4'-P energy: -62.084 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -47.197 tors. eta vs tors. theta energy: -64.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -724.578584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.578584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.578584 (E_RNA) where: Base-Base interactions energy: -478.162 where: short stacking energy: -227.414 Base-Backbone interact. energy: -1.648 local terms energy: -244.768263 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -640.608599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.608599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.608599 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -195.005 Base-Backbone interact. energy: -2.716 local terms energy: -245.815290 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -47.057 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: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -553.349016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.349016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.349016 (E_RNA) where: Base-Base interactions energy: -325.277 where: short stacking energy: -178.754 Base-Backbone interact. energy: -1.408 local terms energy: -226.663590 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -41.574 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: 27 Temperature: 1.200000 Total energy: -588.938785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.938785 (E_RNA) where: Base-Base interactions energy: -386.611 where: short stacking energy: -174.325 Base-Backbone interact. energy: -3.054 local terms energy: -199.273935 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -364.559467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.559467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.559467 (E_RNA) where: Base-Base interactions energy: -182.313 where: short stacking energy: -113.926 Base-Backbone interact. energy: -1.690 local terms energy: -180.555998 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: 3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -330.145942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.145942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.145942 (E_RNA) where: Base-Base interactions energy: -139.533 where: short stacking energy: -96.334 Base-Backbone interact. energy: -1.211 local terms energy: -189.401972 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -65.954 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -251.595023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.595023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.595023 (E_RNA) where: Base-Base interactions energy: -85.553 where: short stacking energy: -62.371 Base-Backbone interact. energy: 0.000 local terms energy: -166.042404 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: 14.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -870.972488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.972488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.972488 (E_RNA) where: Base-Base interactions energy: -564.107 where: short stacking energy: -266.908 Base-Backbone interact. energy: -0.759 local terms energy: -306.107192 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -64.874 flat angles C4'-P-C4' energy: -65.176 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -72.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -854.169118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.169118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.169118 (E_RNA) where: Base-Base interactions energy: -567.620 where: short stacking energy: -263.421 Base-Backbone interact. energy: -3.068 local terms energy: -283.481383 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -63.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -826.311139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.311139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.311139 (E_RNA) where: Base-Base interactions energy: -537.236 where: short stacking energy: -271.606 Base-Backbone interact. energy: -0.384 local terms energy: -288.691048 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -61.879 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -75.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -716.502239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.502239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.502239 (E_RNA) where: Base-Base interactions energy: -474.768 where: short stacking energy: -208.016 Base-Backbone interact. energy: -1.122 local terms energy: -240.611485 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -59.788 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -39.385 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: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -627.627273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.627273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.627273 (E_RNA) where: Base-Base interactions energy: -388.462 where: short stacking energy: -190.594 Base-Backbone interact. energy: 1.001 local terms energy: -240.166090 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -58.777 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -37.444 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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -541.633209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.633209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.633209 (E_RNA) where: Base-Base interactions energy: -306.871 where: short stacking energy: -159.192 Base-Backbone interact. energy: -1.102 local terms energy: -233.659549 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -61.414 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -586.410725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.410725 (E_RNA) where: Base-Base interactions energy: -388.555 where: short stacking energy: -168.373 Base-Backbone interact. energy: 0.161 local terms energy: -198.017026 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -32.546 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: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -371.904667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.904667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.904667 (E_RNA) where: Base-Base interactions energy: -183.893 where: short stacking energy: -120.479 Base-Backbone interact. energy: -0.776 local terms energy: -187.235064 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -335.841501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.841501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.841501 (E_RNA) where: Base-Base interactions energy: -145.792 where: short stacking energy: -97.984 Base-Backbone interact. energy: 0.371 local terms energy: -190.420298 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -262.665146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.665146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.665146 (E_RNA) where: Base-Base interactions energy: -102.892 where: short stacking energy: -99.012 Base-Backbone interact. energy: 0.367 local terms energy: -160.140119 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: 1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -881.852074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.852074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.852074 (E_RNA) where: Base-Base interactions energy: -582.589 where: short stacking energy: -295.632 Base-Backbone interact. energy: -2.332 local terms energy: -296.931113 where: bonds (distance) C4'-P energy: -59.048 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -65.828 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -72.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -869.060102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.060102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.060102 (E_RNA) where: Base-Base interactions energy: -589.565 where: short stacking energy: -277.347 Base-Backbone interact. energy: -1.469 local terms energy: -278.025930 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -67.318 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -68.030 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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -835.340971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.340971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.340971 (E_RNA) where: Base-Base interactions energy: -571.190 where: short stacking energy: -267.596 Base-Backbone interact. energy: 0.557 local terms energy: -264.707582 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -738.881530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.881530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.881530 (E_RNA) where: Base-Base interactions energy: -480.723 where: short stacking energy: -208.928 Base-Backbone interact. energy: -1.736 local terms energy: -256.422746 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -61.013 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -625.626822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.626822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.626822 (E_RNA) where: Base-Base interactions energy: -382.232 where: short stacking energy: -192.020 Base-Backbone interact. energy: 0.147 local terms energy: -243.542003 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -643.833660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.833660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.833660 (E_RNA) where: Base-Base interactions energy: -414.527 where: short stacking energy: -206.774 Base-Backbone interact. energy: -0.310 local terms energy: -228.996636 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -502.739102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.739102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.739102 (E_RNA) where: Base-Base interactions energy: -282.626 where: short stacking energy: -136.367 Base-Backbone interact. energy: 0.835 local terms energy: -220.948670 where: bonds (distance) C4'-P energy: -61.680 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -23.704 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: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -390.412649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.412649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.412649 (E_RNA) where: Base-Base interactions energy: -213.388 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.480 local terms energy: -176.544745 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -350.789878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.789878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.789878 (E_RNA) where: Base-Base interactions energy: -168.213 where: short stacking energy: -113.990 Base-Backbone interact. energy: 0.132 local terms energy: -182.709044 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -8.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -253.193342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.193342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.193342 (E_RNA) where: Base-Base interactions energy: -71.763 where: short stacking energy: -66.773 Base-Backbone interact. energy: -0.484 local terms energy: -180.946559 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: 10.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -895.425473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.425473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.425473 (E_RNA) where: Base-Base interactions energy: -588.288 where: short stacking energy: -273.628 Base-Backbone interact. energy: 0.664 local terms energy: -307.801535 where: bonds (distance) C4'-P energy: -56.774 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -69.342 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -77.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -868.373335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.373335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.373335 (E_RNA) where: Base-Base interactions energy: -568.156 where: short stacking energy: -274.267 Base-Backbone interact. energy: -1.046 local terms energy: -299.171589 where: bonds (distance) C4'-P energy: -61.194 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -47.256 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -802.875969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.875969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.875969 (E_RNA) where: Base-Base interactions energy: -548.499 where: short stacking energy: -239.322 Base-Backbone interact. energy: -1.457 local terms energy: -252.919713 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -56.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -738.043341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.043341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.043341 (E_RNA) where: Base-Base interactions energy: -481.922 where: short stacking energy: -225.097 Base-Backbone interact. energy: 6.391 local terms energy: -262.511919 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -59.873 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -662.403609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.403609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.403609 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -214.620 Base-Backbone interact. energy: 8.300 local terms energy: -261.164853 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -46.990 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: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -643.375814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.375814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.375814 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -173.341 Base-Backbone interact. energy: -2.322 local terms energy: -244.955793 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -61.871 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -30.867 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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -521.380841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.380841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.380841 (E_RNA) where: Base-Base interactions energy: -304.653 where: short stacking energy: -148.615 Base-Backbone interact. energy: -1.949 local terms energy: -214.778967 where: bonds (distance) C4'-P energy: -57.203 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -392.673723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.673723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.673723 (E_RNA) where: Base-Base interactions energy: -190.480 where: short stacking energy: -119.405 Base-Backbone interact. energy: -1.202 local terms energy: -200.991487 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -11.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -332.609471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.609471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.609471 (E_RNA) where: Base-Base interactions energy: -142.682 where: short stacking energy: -95.498 Base-Backbone interact. energy: -1.398 local terms energy: -188.529180 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: 0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -241.631649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.631649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.631649 (E_RNA) where: Base-Base interactions energy: -86.963 where: short stacking energy: -83.802 Base-Backbone interact. energy: 4.813 local terms energy: -159.482307 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -1.073 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: 31 Temperature: 0.900000 Total energy: -892.086406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.086406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.086406 (E_RNA) where: Base-Base interactions energy: -587.055 where: short stacking energy: -279.890 Base-Backbone interact. energy: -1.948 local terms energy: -303.083834 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -67.356 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -75.266 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -859.347013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.347013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.347013 (E_RNA) where: Base-Base interactions energy: -577.582 where: short stacking energy: -279.665 Base-Backbone interact. energy: -0.566 local terms energy: -281.199085 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -61.886 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -64.735 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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -825.963624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.963624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.963624 (E_RNA) where: Base-Base interactions energy: -551.688 where: short stacking energy: -255.489 Base-Backbone interact. energy: -2.017 local terms energy: -272.258523 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -62.258 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: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -749.289314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.289314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.289314 (E_RNA) where: Base-Base interactions energy: -486.953 where: short stacking energy: -213.379 Base-Backbone interact. energy: 2.554 local terms energy: -264.890174 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -63.955 flat angles C4'-P-C4' energy: -61.958 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -676.834779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.834779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.834779 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -223.683 Base-Backbone interact. energy: -0.604 local terms energy: -258.879379 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -619.146358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.146358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.146358 (E_RNA) where: Base-Base interactions energy: -388.773 where: short stacking energy: -168.692 Base-Backbone interact. energy: 1.362 local terms energy: -231.734877 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -507.582959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.582959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.582959 (E_RNA) where: Base-Base interactions energy: -292.096 where: short stacking energy: -147.471 Base-Backbone interact. energy: 2.298 local terms energy: -217.784917 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -388.124008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.124008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.124008 (E_RNA) where: Base-Base interactions energy: -180.989 where: short stacking energy: -112.261 Base-Backbone interact. energy: -0.401 local terms energy: -206.734632 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -60.108 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -6.732 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -315.360324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.360324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.360324 (E_RNA) where: Base-Base interactions energy: -133.299 where: short stacking energy: -121.097 Base-Backbone interact. energy: -1.596 local terms energy: -180.465558 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -253.935834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.935834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.935834 (E_RNA) where: Base-Base interactions energy: -85.809 where: short stacking energy: -78.868 Base-Backbone interact. energy: 1.982 local terms energy: -170.109663 where: bonds (distance) C4'-P energy: -54.944 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: 8.342 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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -899.359409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.359409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.359409 (E_RNA) where: Base-Base interactions energy: -596.952 where: short stacking energy: -268.805 Base-Backbone interact. energy: -0.407 local terms energy: -301.999782 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -75.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -861.846448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.846448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.846448 (E_RNA) where: Base-Base interactions energy: -574.992 where: short stacking energy: -262.200 Base-Backbone interact. energy: 0.103 local terms energy: -286.957881 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -67.462 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -68.224 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: 32 Temperature: 1.000000 Total energy: -821.749179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.749179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.749179 (E_RNA) where: Base-Base interactions energy: -543.558 where: short stacking energy: -269.759 Base-Backbone interact. energy: -1.337 local terms energy: -276.854009 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -64.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -742.723063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.723063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.723063 (E_RNA) where: Base-Base interactions energy: -486.375 where: short stacking energy: -217.823 Base-Backbone interact. energy: -0.623 local terms energy: -255.724461 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -54.643 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -683.494956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.494956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.494956 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -228.318 Base-Backbone interact. energy: 0.735 local terms energy: -252.329260 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -60.374 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -662.416071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.416071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.416071 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -182.849 Base-Backbone interact. energy: -0.138 local terms energy: -245.337976 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -62.271 flat angles C4'-P-C4' energy: -68.085 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -497.367846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.367846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.367846 (E_RNA) where: Base-Base interactions energy: -282.371 where: short stacking energy: -151.065 Base-Backbone interact. energy: -2.455 local terms energy: -212.541764 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -24.195 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -394.041854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.041854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.041854 (E_RNA) where: Base-Base interactions energy: -206.049 where: short stacking energy: -139.597 Base-Backbone interact. energy: 5.236 local terms energy: -193.228759 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -293.712950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.712950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.712950 (E_RNA) where: Base-Base interactions energy: -90.689 where: short stacking energy: -68.984 Base-Backbone interact. energy: 0.975 local terms energy: -203.999422 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -40.011 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: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -264.205128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.205128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.205128 (E_RNA) where: Base-Base interactions energy: -93.816 where: short stacking energy: -53.061 Base-Backbone interact. energy: 2.082 local terms energy: -172.471377 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -19.261 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: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -894.950336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.950336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.950336 (E_RNA) where: Base-Base interactions energy: -576.162 where: short stacking energy: -261.611 Base-Backbone interact. energy: -1.805 local terms energy: -316.983338 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -60.900 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -49.623 tors. eta vs tors. theta energy: -76.165 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: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -873.332025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.332025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.332025 (E_RNA) where: Base-Base interactions energy: -592.821 where: short stacking energy: -272.502 Base-Backbone interact. energy: -0.883 local terms energy: -279.628085 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -65.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -857.894020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.894020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.894020 (E_RNA) where: Base-Base interactions energy: -571.946 where: short stacking energy: -246.680 Base-Backbone interact. energy: 3.064 local terms energy: -289.012572 where: bonds (distance) C4'-P energy: -63.946 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -64.423 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -753.599964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.599964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.599964 (E_RNA) where: Base-Base interactions energy: -477.192 where: short stacking energy: -208.745 Base-Backbone interact. energy: -2.292 local terms energy: -274.116502 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -65.441 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -661.022001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.022001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.022001 (E_RNA) where: Base-Base interactions energy: -424.769 where: short stacking energy: -199.853 Base-Backbone interact. energy: -1.622 local terms energy: -234.630708 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -660.097438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.097438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.097438 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -184.101 Base-Backbone interact. energy: 1.931 local terms energy: -222.434114 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -514.442488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.442488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.442488 (E_RNA) where: Base-Base interactions energy: -298.536 where: short stacking energy: -147.673 Base-Backbone interact. energy: -1.213 local terms energy: -214.692810 where: bonds (distance) C4'-P energy: -61.244 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -422.333991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.333991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.333991 (E_RNA) where: Base-Base interactions energy: -237.946 where: short stacking energy: -109.836 Base-Backbone interact. energy: -0.847 local terms energy: -183.541111 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -8.203 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: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -259.862130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.862130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.862130 (E_RNA) where: Base-Base interactions energy: -107.434 where: short stacking energy: -87.020 Base-Backbone interact. energy: 0.487 local terms energy: -152.914269 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: 8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -272.149268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.149268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.149268 (E_RNA) where: Base-Base interactions energy: -102.648 where: short stacking energy: -72.243 Base-Backbone interact. energy: -0.301 local terms energy: -169.200326 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -28.613 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: 34 Temperature: 0.900000 Total energy: -882.462375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.462375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.462375 (E_RNA) where: Base-Base interactions energy: -592.234 where: short stacking energy: -259.946 Base-Backbone interact. energy: -2.221 local terms energy: -288.007690 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -68.453 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -71.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -909.997686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.997686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.997686 (E_RNA) where: Base-Base interactions energy: -622.270 where: short stacking energy: -259.625 Base-Backbone interact. energy: -0.257 local terms energy: -287.470028 where: bonds (distance) C4'-P energy: -60.633 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -70.965 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -885.595297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.595297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.595297 (E_RNA) where: Base-Base interactions energy: -595.273 where: short stacking energy: -271.140 Base-Backbone interact. energy: -3.022 local terms energy: -287.300752 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -47.378 tors. eta vs tors. theta energy: -73.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -752.945096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.945096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.945096 (E_RNA) where: Base-Base interactions energy: -501.247 where: short stacking energy: -210.089 Base-Backbone interact. energy: -1.720 local terms energy: -249.978850 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -705.426893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.426893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.426893 (E_RNA) where: Base-Base interactions energy: -450.132 where: short stacking energy: -191.316 Base-Backbone interact. energy: -1.142 local terms energy: -254.153148 where: bonds (distance) C4'-P energy: -63.411 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -63.246 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -638.132296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.132296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.132296 (E_RNA) where: Base-Base interactions energy: -411.378 where: short stacking energy: -195.027 Base-Backbone interact. energy: -1.372 local terms energy: -225.382434 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -504.472675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.472675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.472675 (E_RNA) where: Base-Base interactions energy: -282.488 where: short stacking energy: -140.026 Base-Backbone interact. energy: 0.378 local terms energy: -222.362668 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -532.055809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.055809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.055809 (E_RNA) where: Base-Base interactions energy: -323.649 where: short stacking energy: -146.502 Base-Backbone interact. energy: -1.105 local terms energy: -207.301510 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -27.166 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: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -281.905089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.905089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.905089 (E_RNA) where: Base-Base interactions energy: -88.125 where: short stacking energy: -87.880 Base-Backbone interact. energy: 0.850 local terms energy: -194.629961 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -33.640 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: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -278.465096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.465096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.465096 (E_RNA) where: Base-Base interactions energy: -101.157 where: short stacking energy: -94.819 Base-Backbone interact. energy: -0.149 local terms energy: -177.158203 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -915.346862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.346862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.346862 (E_RNA) where: Base-Base interactions energy: -597.404 where: short stacking energy: -280.746 Base-Backbone interact. energy: 1.977 local terms energy: -319.920137 where: bonds (distance) C4'-P energy: -67.117 bonds (distance) P-C4' energy: -68.935 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -79.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -902.695654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.695654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.695654 (E_RNA) where: Base-Base interactions energy: -607.023 where: short stacking energy: -262.834 Base-Backbone interact. energy: -2.152 local terms energy: -293.520871 where: bonds (distance) C4'-P energy: -55.024 bonds (distance) P-C4' energy: -62.079 flat angles C4'-P-C4' energy: -63.441 flat angles P-C4'-P energy: -43.631 tors. eta vs tors. theta energy: -69.346 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: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -872.497221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.497221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.497221 (E_RNA) where: Base-Base interactions energy: -611.811 where: short stacking energy: -271.271 Base-Backbone interact. energy: -0.148 local terms energy: -260.538509 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -69.065 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: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -814.429900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.429900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.429900 (E_RNA) where: Base-Base interactions energy: -544.346 where: short stacking energy: -237.010 Base-Backbone interact. energy: 1.060 local terms energy: -271.143938 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -54.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -676.307898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.307898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.307898 (E_RNA) where: Base-Base interactions energy: -426.992 where: short stacking energy: -198.261 Base-Backbone interact. energy: 0.791 local terms energy: -250.107091 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -36.600 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: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -627.153682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.153682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.153682 (E_RNA) where: Base-Base interactions energy: -375.477 where: short stacking energy: -179.898 Base-Backbone interact. energy: -2.673 local terms energy: -249.003708 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -64.635 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -573.191146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.191146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.191146 (E_RNA) where: Base-Base interactions energy: -338.132 where: short stacking energy: -180.482 Base-Backbone interact. energy: -1.846 local terms energy: -233.213584 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -63.268 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -569.129109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.129109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.129109 (E_RNA) where: Base-Base interactions energy: -333.832 where: short stacking energy: -162.871 Base-Backbone interact. energy: -1.057 local terms energy: -234.240822 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -360.524053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.524053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.524053 (E_RNA) where: Base-Base interactions energy: -166.932 where: short stacking energy: -118.095 Base-Backbone interact. energy: -3.261 local terms energy: -190.331077 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -304.814318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.814318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.814318 (E_RNA) where: Base-Base interactions energy: -150.876 where: short stacking energy: -84.756 Base-Backbone interact. energy: 5.524 local terms energy: -159.462735 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -27.732 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: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -922.062130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.062130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.062130 (E_RNA) where: Base-Base interactions energy: -606.260 where: short stacking energy: -292.026 Base-Backbone interact. energy: -2.671 local terms energy: -313.131653 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -61.581 flat angles C4'-P-C4' energy: -73.326 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -77.070 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: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -870.214555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.214555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.214555 (E_RNA) where: Base-Base interactions energy: -587.013 where: short stacking energy: -257.016 Base-Backbone interact. energy: -1.769 local terms energy: -281.432675 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -62.527 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -874.692933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.692933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.692933 (E_RNA) where: Base-Base interactions energy: -592.287 where: short stacking energy: -265.825 Base-Backbone interact. energy: 0.691 local terms energy: -283.096882 where: bonds (distance) C4'-P energy: -66.309 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -73.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -805.695893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.695893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.695893 (E_RNA) where: Base-Base interactions energy: -530.935 where: short stacking energy: -232.950 Base-Backbone interact. energy: -1.231 local terms energy: -273.530081 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -693.845378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.845378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.845378 (E_RNA) where: Base-Base interactions energy: -448.672 where: short stacking energy: -203.670 Base-Backbone interact. energy: 1.866 local terms energy: -247.039458 where: bonds (distance) C4'-P energy: -60.498 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -628.627480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.627480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.627480 (E_RNA) where: Base-Base interactions energy: -398.316 where: short stacking energy: -174.008 Base-Backbone interact. energy: 0.763 local terms energy: -231.074992 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -564.632784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.632784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.632784 (E_RNA) where: Base-Base interactions energy: -362.963 where: short stacking energy: -157.679 Base-Backbone interact. energy: 0.084 local terms energy: -201.754224 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -488.058095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.058095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.058095 (E_RNA) where: Base-Base interactions energy: -292.542 where: short stacking energy: -144.232 Base-Backbone interact. energy: -1.621 local terms energy: -193.894834 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -352.667641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.667641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.667641 (E_RNA) where: Base-Base interactions energy: -158.322 where: short stacking energy: -84.889 Base-Backbone interact. energy: -1.406 local terms energy: -192.939726 where: bonds (distance) C4'-P energy: -59.225 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -253.458221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.458221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.458221 (E_RNA) where: Base-Base interactions energy: -84.343 where: short stacking energy: -73.574 Base-Backbone interact. energy: 0.348 local terms energy: -169.463815 where: bonds (distance) C4'-P energy: -59.169 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -25.269 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: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -908.264039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.264039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.264039 (E_RNA) where: Base-Base interactions energy: -597.789 where: short stacking energy: -261.901 Base-Backbone interact. energy: -0.443 local terms energy: -310.032621 where: bonds (distance) C4'-P energy: -60.658 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -73.657 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -75.711 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -883.995903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.995903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.995903 (E_RNA) where: Base-Base interactions energy: -608.156 where: short stacking energy: -259.067 Base-Backbone interact. energy: -1.113 local terms energy: -274.726442 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -63.791 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -74.116 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: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -862.909202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.909202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.909202 (E_RNA) where: Base-Base interactions energy: -576.601 where: short stacking energy: -282.075 Base-Backbone interact. energy: 2.922 local terms energy: -289.230431 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -70.484 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: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -787.897969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.897969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.897969 (E_RNA) where: Base-Base interactions energy: -508.827 where: short stacking energy: -217.658 Base-Backbone interact. energy: -0.926 local terms energy: -278.145381 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -64.193 flat angles C4'-P-C4' energy: -62.698 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -49.413 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: 37 Temperature: 1.100000 Total energy: -650.159468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.159468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.159468 (E_RNA) where: Base-Base interactions energy: -396.655 where: short stacking energy: -179.464 Base-Backbone interact. energy: -0.956 local terms energy: -252.548540 where: bonds (distance) C4'-P energy: -60.957 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -41.206 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: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -671.685101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.685101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.685101 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -176.440 Base-Backbone interact. energy: -0.731 local terms energy: -242.677047 where: bonds (distance) C4'-P energy: -61.051 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -34.800 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: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -512.388299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.388299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.388299 (E_RNA) where: Base-Base interactions energy: -310.716 where: short stacking energy: -164.344 Base-Backbone interact. energy: 0.479 local terms energy: -202.150966 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -485.202062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.202062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.202062 (E_RNA) where: Base-Base interactions energy: -284.469 where: short stacking energy: -121.861 Base-Backbone interact. energy: -0.573 local terms energy: -200.160001 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -38.732 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: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -389.023732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.023732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.023732 (E_RNA) where: Base-Base interactions energy: -218.074 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.700 local terms energy: -170.249937 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: 2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -266.294382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.294382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.294382 (E_RNA) where: Base-Base interactions energy: -111.454 where: short stacking energy: -104.666 Base-Backbone interact. energy: -0.753 local terms energy: -154.087393 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -4.156 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: 38 Temperature: 0.900000 Total energy: -924.333041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.333041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.333041 (E_RNA) where: Base-Base interactions energy: -596.984 where: short stacking energy: -279.310 Base-Backbone interact. energy: -1.432 local terms energy: -325.917231 where: bonds (distance) C4'-P energy: -64.626 bonds (distance) P-C4' energy: -62.352 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -80.872 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -873.430481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.430481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.430481 (E_RNA) where: Base-Base interactions energy: -580.040 where: short stacking energy: -240.302 Base-Backbone interact. energy: -3.199 local terms energy: -290.190999 where: bonds (distance) C4'-P energy: -61.447 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -60.021 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -892.774021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.774021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.774021 (E_RNA) where: Base-Base interactions energy: -603.537 where: short stacking energy: -267.117 Base-Backbone interact. energy: 0.466 local terms energy: -289.702768 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -66.754 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -797.970482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.970482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.970482 (E_RNA) where: Base-Base interactions energy: -538.213 where: short stacking energy: -208.365 Base-Backbone interact. energy: -3.217 local terms energy: -256.541257 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -69.025 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -45.903 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -665.855139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.855139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.855139 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -201.442 Base-Backbone interact. energy: -0.995 local terms energy: -241.358850 where: bonds (distance) C4'-P energy: -55.441 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -41.913 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: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -649.551042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.551042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.551042 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -196.409 Base-Backbone interact. energy: -1.627 local terms energy: -224.348903 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -488.859798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.859798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.859798 (E_RNA) where: Base-Base interactions energy: -272.094 where: short stacking energy: -145.020 Base-Backbone interact. energy: -1.089 local terms energy: -215.676509 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -23.378 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: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -502.259410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.259410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.259410 (E_RNA) where: Base-Base interactions energy: -272.962 where: short stacking energy: -133.178 Base-Backbone interact. energy: -0.417 local terms energy: -228.879753 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -60.579 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -20.688 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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -403.533234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.533234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.533234 (E_RNA) where: Base-Base interactions energy: -225.173 where: short stacking energy: -115.193 Base-Backbone interact. energy: -0.219 local terms energy: -178.141280 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -269.288014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.288014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.288014 (E_RNA) where: Base-Base interactions energy: -87.378 where: short stacking energy: -83.114 Base-Backbone interact. energy: -1.752 local terms energy: -180.158192 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -30.594 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: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -902.042318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.042318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.042318 (E_RNA) where: Base-Base interactions energy: -602.604 where: short stacking energy: -276.887 Base-Backbone interact. energy: -0.878 local terms energy: -298.560424 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -50.120 tors. eta vs tors. theta energy: -78.177 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -881.924879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.924879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.924879 (E_RNA) where: Base-Base interactions energy: -584.766 where: short stacking energy: -254.419 Base-Backbone interact. energy: -0.556 local terms energy: -296.602266 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -880.114052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.114052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.114052 (E_RNA) where: Base-Base interactions energy: -604.836 where: short stacking energy: -266.591 Base-Backbone interact. energy: -1.243 local terms energy: -274.035296 where: bonds (distance) C4'-P energy: -65.692 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -65.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -786.476718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.476718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.476718 (E_RNA) where: Base-Base interactions energy: -509.922 where: short stacking energy: -200.380 Base-Backbone interact. energy: -2.559 local terms energy: -273.996242 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -44.013 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: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -707.356037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.356037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.356037 (E_RNA) where: Base-Base interactions energy: -462.097 where: short stacking energy: -200.736 Base-Backbone interact. energy: -1.656 local terms energy: -243.602674 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -43.173 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: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -685.356196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.356196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.356196 (E_RNA) where: Base-Base interactions energy: -440.057 where: short stacking energy: -196.767 Base-Backbone interact. energy: -1.159 local terms energy: -244.140178 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -41.448 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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -498.279298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.279298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.279298 (E_RNA) where: Base-Base interactions energy: -308.381 where: short stacking energy: -167.962 Base-Backbone interact. energy: -1.156 local terms energy: -188.741966 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -501.483252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.483252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.483252 (E_RNA) where: Base-Base interactions energy: -279.994 where: short stacking energy: -121.516 Base-Backbone interact. energy: -1.559 local terms energy: -219.930169 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -404.878781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.878781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.878781 (E_RNA) where: Base-Base interactions energy: -211.667 where: short stacking energy: -134.231 Base-Backbone interact. energy: 0.237 local terms energy: -193.448520 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -245.786168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.786168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.786168 (E_RNA) where: Base-Base interactions energy: -87.569 where: short stacking energy: -70.289 Base-Backbone interact. energy: -1.342 local terms energy: -156.875689 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: 11.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -910.624197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.624197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.624197 (E_RNA) where: Base-Base interactions energy: -608.180 where: short stacking energy: -280.543 Base-Backbone interact. energy: -2.561 local terms energy: -299.883305 where: bonds (distance) C4'-P energy: -61.170 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -66.912 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -82.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -893.626930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.626930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.626930 (E_RNA) where: Base-Base interactions energy: -602.515 where: short stacking energy: -261.315 Base-Backbone interact. energy: 0.636 local terms energy: -291.748384 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -62.050 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -71.530 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: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -873.991996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.991996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.991996 (E_RNA) where: Base-Base interactions energy: -572.895 where: short stacking energy: -274.803 Base-Backbone interact. energy: -1.029 local terms energy: -300.068077 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -64.531 flat angles C4'-P-C4' energy: -69.363 flat angles P-C4'-P energy: -45.785 tors. eta vs tors. theta energy: -67.645 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: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -808.077558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.077558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.077558 (E_RNA) where: Base-Base interactions energy: -551.988 where: short stacking energy: -248.063 Base-Backbone interact. energy: -2.699 local terms energy: -253.390280 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -53.991 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: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -771.363045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.363045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.363045 (E_RNA) where: Base-Base interactions energy: -515.492 where: short stacking energy: -224.205 Base-Backbone interact. energy: 0.201 local terms energy: -256.072140 where: bonds (distance) C4'-P energy: -57.525 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -664.737896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.737896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.737896 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -195.016 Base-Backbone interact. energy: -2.067 local terms energy: -230.457895 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -524.185604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.185604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.185604 (E_RNA) where: Base-Base interactions energy: -301.294 where: short stacking energy: -164.888 Base-Backbone interact. energy: -1.224 local terms energy: -221.668220 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -476.806450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.806450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.806450 (E_RNA) where: Base-Base interactions energy: -264.657 where: short stacking energy: -129.339 Base-Backbone interact. energy: -1.235 local terms energy: -210.914812 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -13.158 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -400.492232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.492232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.492232 (E_RNA) where: Base-Base interactions energy: -226.771 where: short stacking energy: -104.899 Base-Backbone interact. energy: -1.223 local terms energy: -172.498783 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -11.506 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: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -251.992399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.992399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.992399 (E_RNA) where: Base-Base interactions energy: -100.287 where: short stacking energy: -79.421 Base-Backbone interact. energy: -1.750 local terms energy: -149.955591 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -32.268 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: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -926.979522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.979522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.979522 (E_RNA) where: Base-Base interactions energy: -617.903 where: short stacking energy: -267.287 Base-Backbone interact. energy: -1.931 local terms energy: -307.145771 where: bonds (distance) C4'-P energy: -60.741 bonds (distance) P-C4' energy: -64.121 flat angles C4'-P-C4' energy: -67.504 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -67.675 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: 41 Temperature: 0.950000 Total energy: -899.401111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.401111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.401111 (E_RNA) where: Base-Base interactions energy: -596.697 where: short stacking energy: -272.045 Base-Backbone interact. energy: 2.303 local terms energy: -305.007613 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -67.617 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -67.420 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -876.857168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.857168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.857168 (E_RNA) where: Base-Base interactions energy: -590.724 where: short stacking energy: -268.651 Base-Backbone interact. energy: -1.195 local terms energy: -284.938476 where: bonds (distance) C4'-P energy: -60.079 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -61.548 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: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -753.349167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.349167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.349167 (E_RNA) where: Base-Base interactions energy: -495.099 where: short stacking energy: -205.167 Base-Backbone interact. energy: 0.215 local terms energy: -258.464984 where: bonds (distance) C4'-P energy: -62.814 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -795.019122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.019122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.019122 (E_RNA) where: Base-Base interactions energy: -534.411 where: short stacking energy: -203.334 Base-Backbone interact. energy: 0.015 local terms energy: -260.622902 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -53.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -675.486424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.486424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.486424 (E_RNA) where: Base-Base interactions energy: -433.724 where: short stacking energy: -188.240 Base-Backbone interact. energy: -1.548 local terms energy: -240.214591 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -498.037816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.037816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.037816 (E_RNA) where: Base-Base interactions energy: -269.739 where: short stacking energy: -135.217 Base-Backbone interact. energy: -0.443 local terms energy: -227.856187 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -61.100 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -492.722720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.722720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.722720 (E_RNA) where: Base-Base interactions energy: -299.188 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.810 local terms energy: -192.724482 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -20.500 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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -427.298020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.298020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.298020 (E_RNA) where: Base-Base interactions energy: -229.775 where: short stacking energy: -135.966 Base-Backbone interact. energy: 0.149 local terms energy: -197.671938 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -280.775620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.775620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.775620 (E_RNA) where: Base-Base interactions energy: -103.174 where: short stacking energy: -71.095 Base-Backbone interact. energy: -1.715 local terms energy: -175.886176 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: 8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -923.687775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.687775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.687775 (E_RNA) where: Base-Base interactions energy: -610.852 where: short stacking energy: -268.821 Base-Backbone interact. energy: -2.416 local terms energy: -310.419353 where: bonds (distance) C4'-P energy: -61.550 bonds (distance) P-C4' energy: -67.923 flat angles C4'-P-C4' energy: -70.728 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -74.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -890.738042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.738042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.738042 (E_RNA) where: Base-Base interactions energy: -581.189 where: short stacking energy: -270.027 Base-Backbone interact. energy: 1.013 local terms energy: -310.562176 where: bonds (distance) C4'-P energy: -60.468 bonds (distance) P-C4' energy: -68.257 flat angles C4'-P-C4' energy: -64.941 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -71.676 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -882.519793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.519793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.519793 (E_RNA) where: Base-Base interactions energy: -582.145 where: short stacking energy: -268.609 Base-Backbone interact. energy: 1.582 local terms energy: -301.957228 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -66.724 flat angles C4'-P-C4' energy: -66.687 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -77.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -802.252806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.252806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.252806 (E_RNA) where: Base-Base interactions energy: -521.506 where: short stacking energy: -237.120 Base-Backbone interact. energy: -0.711 local terms energy: -280.035730 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -61.156 flat angles C4'-P-C4' energy: -60.004 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -781.552076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.552076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.552076 (E_RNA) where: Base-Base interactions energy: -520.886 where: short stacking energy: -212.001 Base-Backbone interact. energy: -0.080 local terms energy: -260.586607 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -63.168 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -657.488647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.488647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.488647 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -190.605 Base-Backbone interact. energy: 1.058 local terms energy: -246.894005 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -496.206249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.206249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.206249 (E_RNA) where: Base-Base interactions energy: -276.680 where: short stacking energy: -125.010 Base-Backbone interact. energy: -0.833 local terms energy: -218.693373 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -440.869882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.869882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.869882 (E_RNA) where: Base-Base interactions energy: -240.200 where: short stacking energy: -121.578 Base-Backbone interact. energy: 1.207 local terms energy: -201.877294 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -421.220490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.220490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.220490 (E_RNA) where: Base-Base interactions energy: -232.166 where: short stacking energy: -107.463 Base-Backbone interact. energy: -0.289 local terms energy: -188.765963 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -250.967752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.967752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.967752 (E_RNA) where: Base-Base interactions energy: -91.450 where: short stacking energy: -62.115 Base-Backbone interact. energy: -1.336 local terms energy: -158.181379 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: 13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -930.688118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.688118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.688118 (E_RNA) where: Base-Base interactions energy: -628.807 where: short stacking energy: -279.795 Base-Backbone interact. energy: 0.636 local terms energy: -302.517422 where: bonds (distance) C4'-P energy: -61.966 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -76.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -900.686311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.686311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.686311 (E_RNA) where: Base-Base interactions energy: -604.368 where: short stacking energy: -266.120 Base-Backbone interact. energy: -1.625 local terms energy: -294.693347 where: bonds (distance) C4'-P energy: -57.585 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -68.436 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: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -876.144787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.144787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.144787 (E_RNA) where: Base-Base interactions energy: -600.962 where: short stacking energy: -252.839 Base-Backbone interact. energy: 3.414 local terms energy: -278.596893 where: bonds (distance) C4'-P energy: -56.985 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -66.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -795.584549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.584549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.584549 (E_RNA) where: Base-Base interactions energy: -526.892 where: short stacking energy: -241.092 Base-Backbone interact. energy: -1.100 local terms energy: -267.592045 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -59.404 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: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -764.611980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.611980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.611980 (E_RNA) where: Base-Base interactions energy: -530.170 where: short stacking energy: -206.397 Base-Backbone interact. energy: 3.901 local terms energy: -238.342999 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -51.332 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: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -662.137591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.137591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.137591 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -199.009 Base-Backbone interact. energy: -1.558 local terms energy: -238.473921 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -63.188 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -39.445 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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -511.380745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.380745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.380745 (E_RNA) where: Base-Base interactions energy: -310.356 where: short stacking energy: -157.224 Base-Backbone interact. energy: -1.872 local terms energy: -199.153200 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -438.397087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.397087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.397087 (E_RNA) where: Base-Base interactions energy: -242.317 where: short stacking energy: -116.538 Base-Backbone interact. energy: 0.406 local terms energy: -196.486526 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -62.093 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -14.623 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -402.188532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.188532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.188532 (E_RNA) where: Base-Base interactions energy: -220.534 where: short stacking energy: -99.034 Base-Backbone interact. energy: 3.260 local terms energy: -184.914269 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -58.138 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -259.968000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.968000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.968000 (E_RNA) where: Base-Base interactions energy: -97.313 where: short stacking energy: -64.007 Base-Backbone interact. energy: 1.881 local terms energy: -164.535644 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: 19.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -945.896557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.896557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.896557 (E_RNA) where: Base-Base interactions energy: -630.624 where: short stacking energy: -283.635 Base-Backbone interact. energy: -1.115 local terms energy: -314.158174 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -64.627 flat angles C4'-P-C4' energy: -71.441 flat angles P-C4'-P energy: -47.508 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -891.773686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.773686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.773686 (E_RNA) where: Base-Base interactions energy: -596.746 where: short stacking energy: -269.292 Base-Backbone interact. energy: -0.163 local terms energy: -294.864763 where: bonds (distance) C4'-P energy: -58.623 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -66.928 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -76.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -919.732946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.732946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.732946 (E_RNA) where: Base-Base interactions energy: -623.064 where: short stacking energy: -257.889 Base-Backbone interact. energy: -1.021 local terms energy: -295.647956 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -47.386 tors. eta vs tors. theta energy: -65.482 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -786.569258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.569258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.569258 (E_RNA) where: Base-Base interactions energy: -522.426 where: short stacking energy: -214.078 Base-Backbone interact. energy: -0.716 local terms energy: -263.426334 where: bonds (distance) C4'-P energy: -62.853 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -50.738 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: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -753.194216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.194216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.194216 (E_RNA) where: Base-Base interactions energy: -500.050 where: short stacking energy: -215.283 Base-Backbone interact. energy: -2.898 local terms energy: -250.246004 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -47.015 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -658.368752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.368752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.368752 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -207.995 Base-Backbone interact. energy: 0.975 local terms energy: -238.679039 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -524.648462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.648462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.648462 (E_RNA) where: Base-Base interactions energy: -307.126 where: short stacking energy: -157.939 Base-Backbone interact. energy: 0.112 local terms energy: -217.634304 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -427.395029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.395029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.395029 (E_RNA) where: Base-Base interactions energy: -242.841 where: short stacking energy: -108.209 Base-Backbone interact. energy: -1.547 local terms energy: -183.007258 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -450.989838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.989838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.989838 (E_RNA) where: Base-Base interactions energy: -260.708 where: short stacking energy: -138.865 Base-Backbone interact. energy: 0.422 local terms energy: -190.704267 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -9.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -251.453310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.453310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.453310 (E_RNA) where: Base-Base interactions energy: -99.347 where: short stacking energy: -71.188 Base-Backbone interact. energy: 2.481 local terms energy: -154.587744 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: 20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -943.965674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.965674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.965674 (E_RNA) where: Base-Base interactions energy: -613.894 where: short stacking energy: -277.060 Base-Backbone interact. energy: -2.245 local terms energy: -327.826958 where: bonds (distance) C4'-P energy: -63.352 bonds (distance) P-C4' energy: -65.082 flat angles C4'-P-C4' energy: -73.123 flat angles P-C4'-P energy: -52.568 tors. eta vs tors. theta energy: -73.702 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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -932.335434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.335434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.335434 (E_RNA) where: Base-Base interactions energy: -634.166 where: short stacking energy: -266.620 Base-Backbone interact. energy: -0.948 local terms energy: -297.221942 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -66.607 flat angles P-C4'-P energy: -50.272 tors. eta vs tors. theta energy: -69.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -875.203583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.203583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.203583 (E_RNA) where: Base-Base interactions energy: -609.344 where: short stacking energy: -281.226 Base-Backbone interact. energy: -2.011 local terms energy: -263.848774 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -70.275 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: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -753.096981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.096981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.096981 (E_RNA) where: Base-Base interactions energy: -486.102 where: short stacking energy: -189.576 Base-Backbone interact. energy: -1.858 local terms energy: -265.136709 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -733.792228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.792228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.792228 (E_RNA) where: Base-Base interactions energy: -497.303 where: short stacking energy: -188.944 Base-Backbone interact. energy: -1.731 local terms energy: -234.758419 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -56.985 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -656.279262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.279262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.279262 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -209.615 Base-Backbone interact. energy: 1.041 local terms energy: -245.310953 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -53.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -536.625004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.625004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.625004 (E_RNA) where: Base-Base interactions energy: -318.630 where: short stacking energy: -152.999 Base-Backbone interact. energy: -1.044 local terms energy: -216.950986 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -512.552410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.552410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.552410 (E_RNA) where: Base-Base interactions energy: -316.033 where: short stacking energy: -129.649 Base-Backbone interact. energy: -2.883 local terms energy: -193.635900 where: bonds (distance) C4'-P energy: -58.616 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -34.970 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: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -396.998224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.998224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.998224 (E_RNA) where: Base-Base interactions energy: -227.635 where: short stacking energy: -121.639 Base-Backbone interact. energy: 8.797 local terms energy: -178.160752 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -304.790800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.790800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.790800 (E_RNA) where: Base-Base interactions energy: -145.610 where: short stacking energy: -90.718 Base-Backbone interact. energy: 0.358 local terms energy: -159.539101 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: 2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -982.331775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.331775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.331775 (E_RNA) where: Base-Base interactions energy: -669.201 where: short stacking energy: -278.643 Base-Backbone interact. energy: 3.630 local terms energy: -316.760837 where: bonds (distance) C4'-P energy: -61.574 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -65.374 flat angles P-C4'-P energy: -46.483 tors. eta vs tors. theta energy: -81.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -922.875178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.875178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.875178 (E_RNA) where: Base-Base interactions energy: -628.726 where: short stacking energy: -297.676 Base-Backbone interact. energy: 0.401 local terms energy: -294.549799 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -69.369 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -78.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -848.435487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.435487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.435487 (E_RNA) where: Base-Base interactions energy: -562.517 where: short stacking energy: -265.252 Base-Backbone interact. energy: -0.703 local terms energy: -285.215106 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -61.319 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -72.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -757.019449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.019449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.019449 (E_RNA) where: Base-Base interactions energy: -523.561 where: short stacking energy: -216.532 Base-Backbone interact. energy: -3.351 local terms energy: -230.107965 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -39.354 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: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -750.390233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.390233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.390233 (E_RNA) where: Base-Base interactions energy: -477.559 where: short stacking energy: -222.427 Base-Backbone interact. energy: -1.892 local terms energy: -270.938550 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -44.601 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: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -672.782800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.782800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.782800 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -218.535 Base-Backbone interact. energy: -1.473 local terms energy: -250.670618 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -481.273536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.273536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.273536 (E_RNA) where: Base-Base interactions energy: -265.997 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.711 local terms energy: -214.565338 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -63.567 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -42.150 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: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -472.998590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.998590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.998590 (E_RNA) where: Base-Base interactions energy: -272.560 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.918 local terms energy: -199.520705 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -61.353 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -22.855 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -422.616187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.616187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.616187 (E_RNA) where: Base-Base interactions energy: -236.631 where: short stacking energy: -118.452 Base-Backbone interact. energy: 2.160 local terms energy: -188.144998 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -37.380 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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -307.050196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.050196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.050196 (E_RNA) where: Base-Base interactions energy: -138.026 where: short stacking energy: -81.249 Base-Backbone interact. energy: -1.633 local terms energy: -167.390705 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: 2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -960.742052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.742052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.742052 (E_RNA) where: Base-Base interactions energy: -670.591 where: short stacking energy: -296.229 Base-Backbone interact. energy: -1.501 local terms energy: -288.649644 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -64.777 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -75.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -911.271495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.271495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.271495 (E_RNA) where: Base-Base interactions energy: -608.151 where: short stacking energy: -282.870 Base-Backbone interact. energy: -0.205 local terms energy: -302.915125 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -65.540 flat angles P-C4'-P energy: -49.755 tors. eta vs tors. theta energy: -75.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -898.637436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.637436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.637436 (E_RNA) where: Base-Base interactions energy: -588.667 where: short stacking energy: -248.321 Base-Backbone interact. energy: -0.367 local terms energy: -309.603312 where: bonds (distance) C4'-P energy: -66.001 bonds (distance) P-C4' energy: -64.009 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -70.269 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -778.873975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.873975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.873975 (E_RNA) where: Base-Base interactions energy: -509.550 where: short stacking energy: -226.455 Base-Backbone interact. energy: -0.200 local terms energy: -269.124202 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -783.021219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.021219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.021219 (E_RNA) where: Base-Base interactions energy: -531.680 where: short stacking energy: -215.543 Base-Backbone interact. energy: 3.352 local terms energy: -254.693885 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -708.624291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.624291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.624291 (E_RNA) where: Base-Base interactions energy: -458.241 where: short stacking energy: -213.467 Base-Backbone interact. energy: -0.009 local terms energy: -250.373957 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -45.757 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: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -490.073159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.073159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.073159 (E_RNA) where: Base-Base interactions energy: -269.117 where: short stacking energy: -162.272 Base-Backbone interact. energy: 2.757 local terms energy: -223.713502 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -473.481714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.481714 (E_RNA) where: Base-Base interactions energy: -277.694 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.532 local terms energy: -195.255017 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -435.852911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.852911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.852911 (E_RNA) where: Base-Base interactions energy: -234.735 where: short stacking energy: -141.656 Base-Backbone interact. energy: 0.654 local terms energy: -201.771684 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -64.966 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -324.442018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.442018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.442018 (E_RNA) where: Base-Base interactions energy: -154.469 where: short stacking energy: -78.831 Base-Backbone interact. energy: -3.505 local terms energy: -166.467887 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: 2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -972.834126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.834126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.834126 (E_RNA) where: Base-Base interactions energy: -668.613 where: short stacking energy: -290.857 Base-Backbone interact. energy: -0.269 local terms energy: -303.952827 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -63.030 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -77.920 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: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -928.877820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.877820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.877820 (E_RNA) where: Base-Base interactions energy: -614.028 where: short stacking energy: -286.070 Base-Backbone interact. energy: -1.921 local terms energy: -312.929458 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -66.784 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -77.735 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: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -859.901137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.901137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.901137 (E_RNA) where: Base-Base interactions energy: -567.574 where: short stacking energy: -248.550 Base-Backbone interact. energy: -3.178 local terms energy: -289.149628 where: bonds (distance) C4'-P energy: -59.524 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -43.559 tors. eta vs tors. theta energy: -71.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -786.992182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.992182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.992182 (E_RNA) where: Base-Base interactions energy: -528.433 where: short stacking energy: -233.200 Base-Backbone interact. energy: 1.080 local terms energy: -259.639696 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -60.476 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: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -798.078811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.078811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.078811 (E_RNA) where: Base-Base interactions energy: -553.435 where: short stacking energy: -233.475 Base-Backbone interact. energy: -1.692 local terms energy: -242.952550 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -51.280 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: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -702.409490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.409490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.409490 (E_RNA) where: Base-Base interactions energy: -450.904 where: short stacking energy: -206.035 Base-Backbone interact. energy: 0.103 local terms energy: -251.608502 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -48.196 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: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -567.701070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.701070 (E_RNA) where: Base-Base interactions energy: -348.113 where: short stacking energy: -178.933 Base-Backbone interact. energy: -2.053 local terms energy: -217.535490 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -486.933527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.933527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.933527 (E_RNA) where: Base-Base interactions energy: -291.380 where: short stacking energy: -173.808 Base-Backbone interact. energy: -1.372 local terms energy: -194.181553 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -419.161619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.161619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.161619 (E_RNA) where: Base-Base interactions energy: -231.579 where: short stacking energy: -127.837 Base-Backbone interact. energy: 5.543 local terms energy: -193.125433 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -307.582389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.582389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.582389 (E_RNA) where: Base-Base interactions energy: -141.905 where: short stacking energy: -83.202 Base-Backbone interact. energy: 0.977 local terms energy: -166.653875 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: 5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -965.114629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.114629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.114629 (E_RNA) where: Base-Base interactions energy: -661.558 where: short stacking energy: -278.516 Base-Backbone interact. energy: -0.803 local terms energy: -302.754416 where: bonds (distance) C4'-P energy: -62.778 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -70.573 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -75.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -934.125793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.125793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.125793 (E_RNA) where: Base-Base interactions energy: -637.428 where: short stacking energy: -288.124 Base-Backbone interact. energy: 0.529 local terms energy: -297.226564 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -51.461 tors. eta vs tors. theta energy: -81.807 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: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -877.900373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.900373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.900373 (E_RNA) where: Base-Base interactions energy: -576.264 where: short stacking energy: -268.222 Base-Backbone interact. energy: -1.904 local terms energy: -299.732741 where: bonds (distance) C4'-P energy: -64.296 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -65.580 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -77.809 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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -804.981275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.981275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.981275 (E_RNA) where: Base-Base interactions energy: -526.658 where: short stacking energy: -228.405 Base-Backbone interact. energy: -0.270 local terms energy: -278.052787 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -65.223 flat angles C4'-P-C4' energy: -71.069 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -752.410055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.410055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.410055 (E_RNA) where: Base-Base interactions energy: -523.177 where: short stacking energy: -209.282 Base-Backbone interact. energy: 0.190 local terms energy: -229.422773 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -706.648396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.648396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.648396 (E_RNA) where: Base-Base interactions energy: -468.496 where: short stacking energy: -227.998 Base-Backbone interact. energy: -0.666 local terms energy: -237.486407 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -588.426364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426364 (E_RNA) where: Base-Base interactions energy: -355.283 where: short stacking energy: -148.919 Base-Backbone interact. energy: -1.533 local terms energy: -231.610685 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -33.517 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: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -465.819757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.819757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.819757 (E_RNA) where: Base-Base interactions energy: -244.935 where: short stacking energy: -128.684 Base-Backbone interact. energy: -0.539 local terms energy: -220.346201 where: bonds (distance) C4'-P energy: -61.203 bonds (distance) P-C4' energy: -65.204 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -371.697339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.697339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.697339 (E_RNA) where: Base-Base interactions energy: -188.091 where: short stacking energy: -107.120 Base-Backbone interact. energy: -1.488 local terms energy: -182.118719 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -308.062363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.062363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.062363 (E_RNA) where: Base-Base interactions energy: -168.676 where: short stacking energy: -90.635 Base-Backbone interact. energy: 6.275 local terms energy: -145.661587 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -940.831816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.831816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.831816 (E_RNA) where: Base-Base interactions energy: -634.006 where: short stacking energy: -286.438 Base-Backbone interact. energy: -2.996 local terms energy: -303.829510 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -61.407 flat angles C4'-P-C4' energy: -63.366 flat angles P-C4'-P energy: -49.382 tors. eta vs tors. theta energy: -73.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -942.771934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.771934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.771934 (E_RNA) where: Base-Base interactions energy: -666.987 where: short stacking energy: -265.931 Base-Backbone interact. energy: -0.406 local terms energy: -275.379625 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -845.649307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.649307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.649307 (E_RNA) where: Base-Base interactions energy: -549.744 where: short stacking energy: -246.218 Base-Backbone interact. energy: -1.636 local terms energy: -294.269275 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -60.402 flat angles C4'-P-C4' energy: -67.111 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -66.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -801.723112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.723112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.723112 (E_RNA) where: Base-Base interactions energy: -534.269 where: short stacking energy: -237.179 Base-Backbone interact. energy: 1.834 local terms energy: -269.288124 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -59.963 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -800.157304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.157304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.157304 (E_RNA) where: Base-Base interactions energy: -537.743 where: short stacking energy: -226.914 Base-Backbone interact. energy: -1.969 local terms energy: -260.445695 where: bonds (distance) C4'-P energy: -55.244 bonds (distance) P-C4' energy: -63.681 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -676.661446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.661446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.661446 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -201.114 Base-Backbone interact. energy: -0.708 local terms energy: -250.859346 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -585.464815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.464815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.464815 (E_RNA) where: Base-Base interactions energy: -361.733 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.848 local terms energy: -222.883346 where: bonds (distance) C4'-P energy: -60.830 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -473.158255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.158255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.158255 (E_RNA) where: Base-Base interactions energy: -290.064 where: short stacking energy: -144.444 Base-Backbone interact. energy: 0.217 local terms energy: -183.312173 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -328.249092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.249092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.249092 (E_RNA) where: Base-Base interactions energy: -145.240 where: short stacking energy: -84.464 Base-Backbone interact. energy: -2.672 local terms energy: -180.336897 where: bonds (distance) C4'-P energy: -53.271 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -42.597 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: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -355.855019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.855019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.855019 (E_RNA) where: Base-Base interactions energy: -191.052 where: short stacking energy: -100.046 Base-Backbone interact. energy: -1.302 local terms energy: -163.501225 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -18.563 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: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -964.575692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.575692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.575692 (E_RNA) where: Base-Base interactions energy: -648.819 where: short stacking energy: -291.570 Base-Backbone interact. energy: -1.308 local terms energy: -314.449087 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -61.349 flat angles C4'-P-C4' energy: -71.749 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -78.894 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: 51 Temperature: 0.950000 Total energy: -947.883111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.883111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.883111 (E_RNA) where: Base-Base interactions energy: -657.754 where: short stacking energy: -283.914 Base-Backbone interact. energy: 4.545 local terms energy: -294.673628 where: bonds (distance) C4'-P energy: -65.507 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -64.853 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -75.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -822.954062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.954062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.954062 (E_RNA) where: Base-Base interactions energy: -559.819 where: short stacking energy: -241.957 Base-Backbone interact. energy: -2.099 local terms energy: -261.035698 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -802.770833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.770833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.770833 (E_RNA) where: Base-Base interactions energy: -554.213 where: short stacking energy: -234.483 Base-Backbone interact. energy: 3.306 local terms energy: -251.863539 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -64.516 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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -782.313128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.313128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.313128 (E_RNA) where: Base-Base interactions energy: -528.571 where: short stacking energy: -234.715 Base-Backbone interact. energy: -0.094 local terms energy: -253.648802 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -63.197 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -662.258136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.258136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.258136 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -216.969 Base-Backbone interact. energy: -0.729 local terms energy: -222.708358 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -609.236126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.236126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.236126 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -178.025 Base-Backbone interact. energy: -0.659 local terms energy: -213.790669 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -442.943099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.943099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.943099 (E_RNA) where: Base-Base interactions energy: -238.847 where: short stacking energy: -127.920 Base-Backbone interact. energy: -1.559 local terms energy: -202.537494 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -13.731 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: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -327.526392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.526392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.526392 (E_RNA) where: Base-Base interactions energy: -150.678 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.195 local terms energy: -176.652760 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -327.305216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.305216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.305216 (E_RNA) where: Base-Base interactions energy: -173.421 where: short stacking energy: -109.635 Base-Backbone interact. energy: -0.966 local terms energy: -152.918095 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -994.747225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.747225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.747225 (E_RNA) where: Base-Base interactions energy: -675.348 where: short stacking energy: -296.847 Base-Backbone interact. energy: -1.785 local terms energy: -317.613460 where: bonds (distance) C4'-P energy: -64.675 bonds (distance) P-C4' energy: -62.424 flat angles C4'-P-C4' energy: -63.604 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -81.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -916.386783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.386783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.386783 (E_RNA) where: Base-Base interactions energy: -613.456 where: short stacking energy: -283.306 Base-Backbone interact. energy: -0.830 local terms energy: -302.101316 where: bonds (distance) C4'-P energy: -65.689 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -70.358 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -66.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -855.526461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.526461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.526461 (E_RNA) where: Base-Base interactions energy: -573.241 where: short stacking energy: -275.841 Base-Backbone interact. energy: -0.873 local terms energy: -281.412633 where: bonds (distance) C4'-P energy: -57.057 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -62.906 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -68.564 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -801.447225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.447225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.447225 (E_RNA) where: Base-Base interactions energy: -535.286 where: short stacking energy: -233.647 Base-Backbone interact. energy: 0.223 local terms energy: -266.383886 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -63.801 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -62.467 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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -793.241923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.241923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.241923 (E_RNA) where: Base-Base interactions energy: -539.184 where: short stacking energy: -215.409 Base-Backbone interact. energy: 1.073 local terms energy: -255.130822 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -68.663 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -44.009 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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -703.305203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.305203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.305203 (E_RNA) where: Base-Base interactions energy: -433.248 where: short stacking energy: -226.558 Base-Backbone interact. energy: -2.640 local terms energy: -267.417902 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -68.535 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: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -589.185972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.185972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.185972 (E_RNA) where: Base-Base interactions energy: -361.978 where: short stacking energy: -164.804 Base-Backbone interact. energy: -2.684 local terms energy: -224.523238 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -488.604410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.604410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.604410 (E_RNA) where: Base-Base interactions energy: -300.841 where: short stacking energy: -143.892 Base-Backbone interact. energy: -1.866 local terms energy: -185.897368 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -340.094587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.094587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.094587 (E_RNA) where: Base-Base interactions energy: -170.388 where: short stacking energy: -83.556 Base-Backbone interact. energy: 0.631 local terms energy: -170.337831 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -310.876133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.876133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.876133 (E_RNA) where: Base-Base interactions energy: -140.511 where: short stacking energy: -88.637 Base-Backbone interact. energy: -1.392 local terms energy: -168.973686 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -985.183726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.183726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.183726 (E_RNA) where: Base-Base interactions energy: -669.553 where: short stacking energy: -295.812 Base-Backbone interact. energy: 1.925 local terms energy: -317.555592 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -60.551 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -85.847 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -928.267510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.267510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.267510 (E_RNA) where: Base-Base interactions energy: -635.637 where: short stacking energy: -266.442 Base-Backbone interact. energy: -0.978 local terms energy: -291.652591 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -63.623 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -69.160 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -834.560064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.560064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.560064 (E_RNA) where: Base-Base interactions energy: -579.938 where: short stacking energy: -251.387 Base-Backbone interact. energy: -1.187 local terms energy: -253.435514 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -61.570 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -63.318 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: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -792.465722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.465722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.465722 (E_RNA) where: Base-Base interactions energy: -511.889 where: short stacking energy: -221.434 Base-Backbone interact. energy: -1.521 local terms energy: -279.055353 where: bonds (distance) C4'-P energy: -63.413 bonds (distance) P-C4' energy: -57.116 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -782.036277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.036277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.036277 (E_RNA) where: Base-Base interactions energy: -543.701 where: short stacking energy: -228.646 Base-Backbone interact. energy: -0.629 local terms energy: -237.706395 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -47.786 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: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -719.263832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.263832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.263832 (E_RNA) where: Base-Base interactions energy: -462.816 where: short stacking energy: -226.756 Base-Backbone interact. energy: -2.143 local terms energy: -254.304505 where: bonds (distance) C4'-P energy: -62.350 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -549.461523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.461523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.461523 (E_RNA) where: Base-Base interactions energy: -322.988 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.030 local terms energy: -226.443088 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -61.443 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -482.556733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.556733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.556733 (E_RNA) where: Base-Base interactions energy: -288.453 where: short stacking energy: -146.138 Base-Backbone interact. energy: -1.983 local terms energy: -192.120718 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -60.312 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -362.836066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.836066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.836066 (E_RNA) where: Base-Base interactions energy: -164.377 where: short stacking energy: -102.875 Base-Backbone interact. energy: -1.043 local terms energy: -197.416426 where: bonds (distance) C4'-P energy: -57.180 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -369.520177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.520177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.520177 (E_RNA) where: Base-Base interactions energy: -210.776 where: short stacking energy: -101.947 Base-Backbone interact. energy: 3.563 local terms energy: -162.307061 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -27.127 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: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -983.806431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.806431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.806431 (E_RNA) where: Base-Base interactions energy: -683.257 where: short stacking energy: -305.259 Base-Backbone interact. energy: -0.785 local terms energy: -299.764760 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -63.855 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -86.965 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: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -906.463096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.463096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.463096 (E_RNA) where: Base-Base interactions energy: -613.883 where: short stacking energy: -257.492 Base-Backbone interact. energy: 0.213 local terms energy: -292.792792 where: bonds (distance) C4'-P energy: -55.435 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -70.032 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -64.828 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -831.607047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.607047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.607047 (E_RNA) where: Base-Base interactions energy: -542.800 where: short stacking energy: -256.155 Base-Backbone interact. energy: -3.129 local terms energy: -285.677700 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -66.409 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -66.125 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: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -795.096720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.096720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.096720 (E_RNA) where: Base-Base interactions energy: -522.307 where: short stacking energy: -228.488 Base-Backbone interact. energy: -1.380 local terms energy: -271.409287 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -58.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -775.004917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.004917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.004917 (E_RNA) where: Base-Base interactions energy: -534.983 where: short stacking energy: -210.974 Base-Backbone interact. energy: -0.177 local terms energy: -239.844941 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -59.192 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -43.697 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: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -737.105374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.105374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.105374 (E_RNA) where: Base-Base interactions energy: -461.854 where: short stacking energy: -203.986 Base-Backbone interact. energy: 0.263 local terms energy: -275.513910 where: bonds (distance) C4'-P energy: -55.297 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -65.064 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -58.781 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: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -609.367435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.367435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.367435 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -189.275 Base-Backbone interact. energy: 0.391 local terms energy: -228.527051 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -48.385 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: 54 Temperature: 1.250000 Total energy: -474.458390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.458390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.458390 (E_RNA) where: Base-Base interactions energy: -258.616 where: short stacking energy: -148.915 Base-Backbone interact. energy: -1.863 local terms energy: -213.979050 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -427.209043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.209043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.209043 (E_RNA) where: Base-Base interactions energy: -225.861 where: short stacking energy: -115.959 Base-Backbone interact. energy: -1.858 local terms energy: -199.489198 where: bonds (distance) C4'-P energy: -59.444 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -38.832 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: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -344.710085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.710085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.710085 (E_RNA) where: Base-Base interactions energy: -177.690 where: short stacking energy: -90.666 Base-Backbone interact. energy: -0.664 local terms energy: -166.356289 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -25.180 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: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -983.922253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.922253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.922253 (E_RNA) where: Base-Base interactions energy: -690.876 where: short stacking energy: -298.649 Base-Backbone interact. energy: -1.475 local terms energy: -291.570458 where: bonds (distance) C4'-P energy: -64.746 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -74.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -910.935545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.935545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.935545 (E_RNA) where: Base-Base interactions energy: -606.707 where: short stacking energy: -258.854 Base-Backbone interact. energy: -3.056 local terms energy: -301.173136 where: bonds (distance) C4'-P energy: -58.660 bonds (distance) P-C4' energy: -62.131 flat angles C4'-P-C4' energy: -63.471 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -858.955773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.955773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.955773 (E_RNA) where: Base-Base interactions energy: -567.981 where: short stacking energy: -276.434 Base-Backbone interact. energy: 0.733 local terms energy: -291.708169 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -63.945 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -774.955973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.955973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.955973 (E_RNA) where: Base-Base interactions energy: -516.456 where: short stacking energy: -243.757 Base-Backbone interact. energy: -2.502 local terms energy: -255.998043 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -62.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -768.530376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.530376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.530376 (E_RNA) where: Base-Base interactions energy: -526.264 where: short stacking energy: -217.006 Base-Backbone interact. energy: -2.962 local terms energy: -239.304033 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -61.360 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -770.860838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.860838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.860838 (E_RNA) where: Base-Base interactions energy: -490.445 where: short stacking energy: -218.250 Base-Backbone interact. energy: -3.196 local terms energy: -277.219720 where: bonds (distance) C4'-P energy: -62.709 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -591.459353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459353 (E_RNA) where: Base-Base interactions energy: -364.775 where: short stacking energy: -170.238 Base-Backbone interact. energy: -3.817 local terms energy: -222.867708 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -58.989 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -39.647 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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -447.938505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.938505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.938505 (E_RNA) where: Base-Base interactions energy: -274.015 where: short stacking energy: -144.301 Base-Backbone interact. energy: -1.345 local terms energy: -172.578773 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -401.725234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.725234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.725234 (E_RNA) where: Base-Base interactions energy: -226.160 where: short stacking energy: -114.339 Base-Backbone interact. energy: -0.336 local terms energy: -175.229419 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -6.419 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: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -326.792786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.792786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.792786 (E_RNA) where: Base-Base interactions energy: -138.689 where: short stacking energy: -105.541 Base-Backbone interact. energy: 0.327 local terms energy: -188.430813 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -980.814019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.814019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.814019 (E_RNA) where: Base-Base interactions energy: -686.591 where: short stacking energy: -305.044 Base-Backbone interact. energy: 4.856 local terms energy: -299.078924 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -81.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -941.847802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.847802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.847802 (E_RNA) where: Base-Base interactions energy: -644.849 where: short stacking energy: -278.973 Base-Backbone interact. energy: -1.032 local terms energy: -295.967240 where: bonds (distance) C4'-P energy: -59.353 bonds (distance) P-C4' energy: -62.807 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -72.923 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: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -842.911228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.911228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.911228 (E_RNA) where: Base-Base interactions energy: -559.115 where: short stacking energy: -270.564 Base-Backbone interact. energy: 0.485 local terms energy: -284.281082 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -748.809658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.809658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.809658 (E_RNA) where: Base-Base interactions energy: -495.686 where: short stacking energy: -227.033 Base-Backbone interact. energy: -1.036 local terms energy: -252.087308 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -67.252 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -49.791 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -784.189685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.189685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.189685 (E_RNA) where: Base-Base interactions energy: -525.809 where: short stacking energy: -224.568 Base-Backbone interact. energy: -0.838 local terms energy: -257.542361 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -61.549 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -51.846 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -748.228726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.228726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.228726 (E_RNA) where: Base-Base interactions energy: -508.431 where: short stacking energy: -235.540 Base-Backbone interact. energy: 0.183 local terms energy: -239.981188 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -64.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -579.628939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.628939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.628939 (E_RNA) where: Base-Base interactions energy: -363.330 where: short stacking energy: -175.717 Base-Backbone interact. energy: 2.411 local terms energy: -218.710600 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -481.429732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.429732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.429732 (E_RNA) where: Base-Base interactions energy: -282.376 where: short stacking energy: -145.063 Base-Backbone interact. energy: -1.391 local terms energy: -197.663085 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -362.308317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.308317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.308317 (E_RNA) where: Base-Base interactions energy: -180.482 where: short stacking energy: -109.812 Base-Backbone interact. energy: 1.273 local terms energy: -183.099464 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -57.590 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -321.113572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.113572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.113572 (E_RNA) where: Base-Base interactions energy: -167.188 where: short stacking energy: -88.566 Base-Backbone interact. energy: 1.879 local terms energy: -155.804344 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: 1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1001.658007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.658007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.658007 (E_RNA) where: Base-Base interactions energy: -678.167 where: short stacking energy: -295.496 Base-Backbone interact. energy: 0.117 local terms energy: -323.608553 where: bonds (distance) C4'-P energy: -60.962 bonds (distance) P-C4' energy: -65.953 flat angles C4'-P-C4' energy: -67.888 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -84.667 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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -950.815273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.815273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.815273 (E_RNA) where: Base-Base interactions energy: -642.377 where: short stacking energy: -276.823 Base-Backbone interact. energy: -0.791 local terms energy: -307.647308 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -70.706 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -864.700850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.700850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.700850 (E_RNA) where: Base-Base interactions energy: -554.492 where: short stacking energy: -256.976 Base-Backbone interact. energy: -2.004 local terms energy: -308.205244 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -71.964 flat angles P-C4'-P energy: -52.435 tors. eta vs tors. theta energy: -65.272 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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -798.869494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.869494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.869494 (E_RNA) where: Base-Base interactions energy: -547.433 where: short stacking energy: -212.281 Base-Backbone interact. energy: -1.134 local terms energy: -250.302420 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -45.058 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: 57 Temperature: 1.100000 Total energy: -732.528442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.528442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.528442 (E_RNA) where: Base-Base interactions energy: -486.461 where: short stacking energy: -210.196 Base-Backbone interact. energy: -0.901 local terms energy: -245.166312 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -721.544559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.544559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.544559 (E_RNA) where: Base-Base interactions energy: -456.905 where: short stacking energy: -226.564 Base-Backbone interact. energy: -2.229 local terms energy: -262.410339 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -59.672 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: 57 Temperature: 1.200000 Total energy: -582.056005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056005 (E_RNA) where: Base-Base interactions energy: -345.888 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.026 local terms energy: -236.141621 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -456.700975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.700975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.700975 (E_RNA) where: Base-Base interactions energy: -256.447 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.886 local terms energy: -199.368010 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -26.084 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: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -343.486299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.486299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.486299 (E_RNA) where: Base-Base interactions energy: -176.209 where: short stacking energy: -116.150 Base-Backbone interact. energy: -1.970 local terms energy: -165.307303 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -15.655 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -315.653319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.653319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.653319 (E_RNA) where: Base-Base interactions energy: -132.501 where: short stacking energy: -78.435 Base-Backbone interact. energy: 0.648 local terms energy: -183.800220 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -990.302112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.302112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.302112 (E_RNA) where: Base-Base interactions energy: -673.577 where: short stacking energy: -287.907 Base-Backbone interact. energy: -1.439 local terms energy: -315.285424 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -66.064 flat angles C4'-P-C4' energy: -67.648 flat angles P-C4'-P energy: -45.502 tors. eta vs tors. theta energy: -75.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -940.652893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.652893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.652893 (E_RNA) where: Base-Base interactions energy: -642.052 where: short stacking energy: -283.062 Base-Backbone interact. energy: 0.295 local terms energy: -298.895485 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -69.919 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -854.395196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.395196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.395196 (E_RNA) where: Base-Base interactions energy: -590.692 where: short stacking energy: -258.087 Base-Backbone interact. energy: -0.594 local terms energy: -263.108912 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -62.148 flat angles C4'-P-C4' energy: -63.518 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -830.672118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.672118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.672118 (E_RNA) where: Base-Base interactions energy: -566.076 where: short stacking energy: -243.815 Base-Backbone interact. energy: 0.458 local terms energy: -265.053825 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -699.923781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.923781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.923781 (E_RNA) where: Base-Base interactions energy: -465.794 where: short stacking energy: -214.442 Base-Backbone interact. energy: -2.203 local terms energy: -231.926781 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -43.649 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: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -681.422310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.422310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.422310 (E_RNA) where: Base-Base interactions energy: -436.735 where: short stacking energy: -179.722 Base-Backbone interact. energy: -2.480 local terms energy: -242.207449 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -38.586 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: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -603.881401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881401 (E_RNA) where: Base-Base interactions energy: -380.872 where: short stacking energy: -186.611 Base-Backbone interact. energy: -2.768 local terms energy: -220.242141 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -459.257225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.257225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.257225 (E_RNA) where: Base-Base interactions energy: -236.577 where: short stacking energy: -116.596 Base-Backbone interact. energy: -2.279 local terms energy: -220.401150 where: bonds (distance) C4'-P energy: -59.465 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -343.513144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.513144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.513144 (E_RNA) where: Base-Base interactions energy: -177.373 where: short stacking energy: -122.525 Base-Backbone interact. energy: -1.009 local terms energy: -165.131409 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -19.980 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -328.447388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.447388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.447388 (E_RNA) where: Base-Base interactions energy: -165.663 where: short stacking energy: -94.570 Base-Backbone interact. energy: -0.022 local terms energy: -162.762573 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -993.901101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.901101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.901101 (E_RNA) where: Base-Base interactions energy: -694.153 where: short stacking energy: -279.221 Base-Backbone interact. energy: -1.353 local terms energy: -298.394927 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -51.565 tors. eta vs tors. theta energy: -67.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -950.512612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.512612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.512612 (E_RNA) where: Base-Base interactions energy: -656.424 where: short stacking energy: -276.316 Base-Backbone interact. energy: -1.933 local terms energy: -292.155611 where: bonds (distance) C4'-P energy: -60.858 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -46.400 tors. eta vs tors. theta energy: -71.911 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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -897.868112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.868112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.868112 (E_RNA) where: Base-Base interactions energy: -617.907 where: short stacking energy: -262.273 Base-Backbone interact. energy: -1.225 local terms energy: -278.735474 where: bonds (distance) C4'-P energy: -56.748 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -70.533 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -848.839897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.839897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.839897 (E_RNA) where: Base-Base interactions energy: -578.234 where: short stacking energy: -234.682 Base-Backbone interact. energy: -0.843 local terms energy: -269.763210 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -53.884 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: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -722.834740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.834740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.834740 (E_RNA) where: Base-Base interactions energy: -484.113 where: short stacking energy: -219.799 Base-Backbone interact. energy: 0.671 local terms energy: -239.392416 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -67.033 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -686.104009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.104009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.104009 (E_RNA) where: Base-Base interactions energy: -459.518 where: short stacking energy: -219.707 Base-Backbone interact. energy: -0.721 local terms energy: -225.865106 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -572.209897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.209897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.209897 (E_RNA) where: Base-Base interactions energy: -343.279 where: short stacking energy: -164.693 Base-Backbone interact. energy: 0.918 local terms energy: -229.849348 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -444.263970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.263970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.263970 (E_RNA) where: Base-Base interactions energy: -245.277 where: short stacking energy: -116.988 Base-Backbone interact. energy: 1.962 local terms energy: -200.948673 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -54.925 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -11.984 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: 59 Temperature: 1.300000 Total energy: -349.272975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.272975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.272975 (E_RNA) where: Base-Base interactions energy: -164.608 where: short stacking energy: -112.054 Base-Backbone interact. energy: 1.196 local terms energy: -185.861419 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -62.449 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -8.467 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -318.433362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.433362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.433362 (E_RNA) where: Base-Base interactions energy: -152.014 where: short stacking energy: -98.035 Base-Backbone interact. energy: -0.718 local terms energy: -165.700882 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1007.705364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.705364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.705364 (E_RNA) where: Base-Base interactions energy: -717.704 where: short stacking energy: -304.540 Base-Backbone interact. energy: -1.744 local terms energy: -288.257318 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -63.321 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -78.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -932.634050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.634050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.634050 (E_RNA) where: Base-Base interactions energy: -629.587 where: short stacking energy: -269.815 Base-Backbone interact. energy: -2.689 local terms energy: -300.358531 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -63.522 flat angles C4'-P-C4' energy: -64.979 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -861.426432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.426432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.426432 (E_RNA) where: Base-Base interactions energy: -565.435 where: short stacking energy: -267.206 Base-Backbone interact. energy: -0.363 local terms energy: -295.629061 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -63.057 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -75.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -860.665006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.665006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.665006 (E_RNA) where: Base-Base interactions energy: -594.648 where: short stacking energy: -230.270 Base-Backbone interact. energy: -0.772 local terms energy: -265.244891 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -57.519 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: 60 Temperature: 1.100000 Total energy: -708.272006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.272006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.272006 (E_RNA) where: Base-Base interactions energy: -464.180 where: short stacking energy: -218.735 Base-Backbone interact. energy: -2.158 local terms energy: -241.934490 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -736.986850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.986850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.986850 (E_RNA) where: Base-Base interactions energy: -489.959 where: short stacking energy: -216.288 Base-Backbone interact. energy: 0.073 local terms energy: -247.101117 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -597.012959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012959 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -155.738 Base-Backbone interact. energy: -1.549 local terms energy: -217.892142 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -439.269508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.269508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.269508 (E_RNA) where: Base-Base interactions energy: -239.572 where: short stacking energy: -130.076 Base-Backbone interact. energy: -0.835 local terms energy: -198.862425 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -326.695887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.695887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.695887 (E_RNA) where: Base-Base interactions energy: -141.055 where: short stacking energy: -86.454 Base-Backbone interact. energy: -1.253 local terms energy: -184.388251 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -60.690 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -15.912 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: 60 Temperature: 1.350000 Total energy: -321.714191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.714191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.714191 (E_RNA) where: Base-Base interactions energy: -146.547 where: short stacking energy: -88.982 Base-Backbone interact. energy: -1.327 local terms energy: -173.840134 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -21.527 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: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1023.915301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.915301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.915301 (E_RNA) where: Base-Base interactions energy: -712.149 where: short stacking energy: -297.069 Base-Backbone interact. energy: 0.933 local terms energy: -312.698597 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -49.327 tors. eta vs tors. theta energy: -77.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -965.025339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.025339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.025339 (E_RNA) where: Base-Base interactions energy: -654.110 where: short stacking energy: -304.104 Base-Backbone interact. energy: -2.971 local terms energy: -307.945260 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -69.854 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -81.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -882.098291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.098291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.098291 (E_RNA) where: Base-Base interactions energy: -589.318 where: short stacking energy: -277.299 Base-Backbone interact. energy: -3.521 local terms energy: -289.260053 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -65.010 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -65.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -889.563409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.563409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.563409 (E_RNA) where: Base-Base interactions energy: -627.467 where: short stacking energy: -265.429 Base-Backbone interact. energy: -3.432 local terms energy: -258.664325 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -713.950630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.950630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.950630 (E_RNA) where: Base-Base interactions energy: -461.590 where: short stacking energy: -189.849 Base-Backbone interact. energy: -2.250 local terms energy: -250.110696 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -743.792648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.792648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.792648 (E_RNA) where: Base-Base interactions energy: -481.654 where: short stacking energy: -208.263 Base-Backbone interact. energy: -1.053 local terms energy: -261.086320 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -600.454225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.454225 (E_RNA) where: Base-Base interactions energy: -360.405 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.145 local terms energy: -239.904409 where: bonds (distance) C4'-P energy: -60.612 bonds (distance) P-C4' energy: -67.335 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -33.296 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -423.995821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.995821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.995821 (E_RNA) where: Base-Base interactions energy: -213.066 where: short stacking energy: -119.781 Base-Backbone interact. energy: -0.302 local terms energy: -210.628330 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -35.787 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: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -374.819334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.819334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.819334 (E_RNA) where: Base-Base interactions energy: -182.919 where: short stacking energy: -97.533 Base-Backbone interact. energy: 0.423 local terms energy: -192.323326 where: bonds (distance) C4'-P energy: -62.623 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -309.047572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.047572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.047572 (E_RNA) where: Base-Base interactions energy: -131.422 where: short stacking energy: -72.279 Base-Backbone interact. energy: 0.312 local terms energy: -177.936682 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -23.763 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: 62 Temperature: 0.900000 Total energy: -1018.746758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.746758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.746758 (E_RNA) where: Base-Base interactions energy: -701.999 where: short stacking energy: -268.197 Base-Backbone interact. energy: 0.321 local terms energy: -317.068632 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -62.557 flat angles C4'-P-C4' energy: -68.198 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -76.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -923.848720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.848720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.848720 (E_RNA) where: Base-Base interactions energy: -615.332 where: short stacking energy: -284.601 Base-Backbone interact. energy: -0.137 local terms energy: -308.379934 where: bonds (distance) C4'-P energy: -58.388 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -76.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -910.986444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.986444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.986444 (E_RNA) where: Base-Base interactions energy: -623.360 where: short stacking energy: -271.266 Base-Backbone interact. energy: -2.931 local terms energy: -284.695351 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -54.060 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -851.858186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.858186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.858186 (E_RNA) where: Base-Base interactions energy: -555.852 where: short stacking energy: -246.586 Base-Backbone interact. energy: -2.879 local terms energy: -293.126811 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -77.777 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -738.406615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.406615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.406615 (E_RNA) where: Base-Base interactions energy: -478.187 where: short stacking energy: -212.373 Base-Backbone interact. energy: -1.304 local terms energy: -258.915858 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -49.437 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: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -694.959080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.959080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.959080 (E_RNA) where: Base-Base interactions energy: -464.161 where: short stacking energy: -181.749 Base-Backbone interact. energy: -1.507 local terms energy: -229.290998 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -577.895881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.895881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.895881 (E_RNA) where: Base-Base interactions energy: -371.143 where: short stacking energy: -168.629 Base-Backbone interact. energy: 0.113 local terms energy: -206.865355 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -438.779636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.779636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.779636 (E_RNA) where: Base-Base interactions energy: -256.435 where: short stacking energy: -144.726 Base-Backbone interact. energy: 0.625 local terms energy: -182.968902 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -321.334989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.334989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.334989 (E_RNA) where: Base-Base interactions energy: -152.251 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.225 local terms energy: -168.858963 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: 3.095 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: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -352.543686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.543686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.543686 (E_RNA) where: Base-Base interactions energy: -189.061 where: short stacking energy: -112.861 Base-Backbone interact. energy: -1.637 local terms energy: -161.845732 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -981.790896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.790896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.790896 (E_RNA) where: Base-Base interactions energy: -683.802 where: short stacking energy: -296.253 Base-Backbone interact. energy: -0.789 local terms energy: -297.200069 where: bonds (distance) C4'-P energy: -58.500 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -74.369 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -931.077898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.077898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.077898 (E_RNA) where: Base-Base interactions energy: -624.950 where: short stacking energy: -278.659 Base-Backbone interact. energy: -0.098 local terms energy: -306.029753 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -65.505 flat angles C4'-P-C4' energy: -68.017 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -77.193 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: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -895.000187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.000187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.000187 (E_RNA) where: Base-Base interactions energy: -615.814 where: short stacking energy: -242.549 Base-Backbone interact. energy: -4.449 local terms energy: -274.736491 where: bonds (distance) C4'-P energy: -62.662 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -874.811923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.811923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.811923 (E_RNA) where: Base-Base interactions energy: -611.367 where: short stacking energy: -252.259 Base-Backbone interact. energy: 0.977 local terms energy: -264.421959 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -58.920 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -746.809388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.809388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.809388 (E_RNA) where: Base-Base interactions energy: -467.965 where: short stacking energy: -212.109 Base-Backbone interact. energy: -1.485 local terms energy: -277.359488 where: bonds (distance) C4'-P energy: -58.792 bonds (distance) P-C4' energy: -69.863 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -700.347550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.347550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.347550 (E_RNA) where: Base-Base interactions energy: -473.631 where: short stacking energy: -206.175 Base-Backbone interact. energy: -2.694 local terms energy: -224.022507 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -41.149 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: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -560.005989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.005989 (E_RNA) where: Base-Base interactions energy: -349.219 where: short stacking energy: -162.927 Base-Backbone interact. energy: 2.114 local terms energy: -212.900668 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -32.122 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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -397.899381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.899381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.899381 (E_RNA) where: Base-Base interactions energy: -227.934 where: short stacking energy: -91.841 Base-Backbone interact. energy: -1.051 local terms energy: -168.914236 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: 6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -340.567249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.567249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.567249 (E_RNA) where: Base-Base interactions energy: -160.170 where: short stacking energy: -123.129 Base-Backbone interact. energy: 7.563 local terms energy: -187.960472 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -313.538549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.538549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.538549 (E_RNA) where: Base-Base interactions energy: -144.576 where: short stacking energy: -70.253 Base-Backbone interact. energy: -1.599 local terms energy: -167.363157 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: 11.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1000.001215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.001215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.001215 (E_RNA) where: Base-Base interactions energy: -686.845 where: short stacking energy: -295.761 Base-Backbone interact. energy: -1.983 local terms energy: -311.173473 where: bonds (distance) C4'-P energy: -60.278 bonds (distance) P-C4' energy: -64.209 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -76.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -953.618322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.618322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.618322 (E_RNA) where: Base-Base interactions energy: -648.924 where: short stacking energy: -285.361 Base-Backbone interact. energy: 1.520 local terms energy: -306.214567 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -62.353 flat angles C4'-P-C4' energy: -70.290 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -79.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -913.454532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.454532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.454532 (E_RNA) where: Base-Base interactions energy: -618.945 where: short stacking energy: -256.452 Base-Backbone interact. energy: -1.966 local terms energy: -292.543610 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -45.574 tors. eta vs tors. theta energy: -69.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -867.038836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.038836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.038836 (E_RNA) where: Base-Base interactions energy: -598.776 where: short stacking energy: -258.934 Base-Backbone interact. energy: -1.225 local terms energy: -267.038371 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -767.222249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.222249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.222249 (E_RNA) where: Base-Base interactions energy: -503.267 where: short stacking energy: -213.847 Base-Backbone interact. energy: 0.621 local terms energy: -264.576086 where: bonds (distance) C4'-P energy: -60.922 bonds (distance) P-C4' energy: -64.091 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -708.273969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.273969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.273969 (E_RNA) where: Base-Base interactions energy: -463.917 where: short stacking energy: -223.540 Base-Backbone interact. energy: -1.448 local terms energy: -242.908517 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -54.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -572.930765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.930765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.930765 (E_RNA) where: Base-Base interactions energy: -358.552 where: short stacking energy: -175.270 Base-Backbone interact. energy: -1.366 local terms energy: -213.012242 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -34.829 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -405.985378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.985378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.985378 (E_RNA) where: Base-Base interactions energy: -221.019 where: short stacking energy: -111.271 Base-Backbone interact. energy: 0.388 local terms energy: -185.354762 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -27.605 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: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -332.081661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.081661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.081661 (E_RNA) where: Base-Base interactions energy: -167.249 where: short stacking energy: -72.988 Base-Backbone interact. energy: -1.004 local terms energy: -163.828302 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: 0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -350.141278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.141278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.141278 (E_RNA) where: Base-Base interactions energy: -189.620 where: short stacking energy: -95.723 Base-Backbone interact. energy: 1.522 local terms energy: -162.043582 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -8.037 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: 65 Temperature: 0.900000 Total energy: -1010.916788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.916788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.916788 (E_RNA) where: Base-Base interactions energy: -699.512 where: short stacking energy: -290.259 Base-Backbone interact. energy: -1.446 local terms energy: -309.959495 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -48.116 tors. eta vs tors. theta energy: -75.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -953.585892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.585892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.585892 (E_RNA) where: Base-Base interactions energy: -635.519 where: short stacking energy: -290.312 Base-Backbone interact. energy: -4.134 local terms energy: -313.932874 where: bonds (distance) C4'-P energy: -57.539 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -70.844 flat angles P-C4'-P energy: -50.443 tors. eta vs tors. theta energy: -78.169 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -921.119866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.119866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.119866 (E_RNA) where: Base-Base interactions energy: -625.241 where: short stacking energy: -263.437 Base-Backbone interact. energy: -1.850 local terms energy: -294.028927 where: bonds (distance) C4'-P energy: -62.297 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -67.508 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: 65 Temperature: 1.050000 Total energy: -800.210939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.210939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.210939 (E_RNA) where: Base-Base interactions energy: -528.098 where: short stacking energy: -225.878 Base-Backbone interact. energy: -0.769 local terms energy: -271.344081 where: bonds (distance) C4'-P energy: -58.316 bonds (distance) P-C4' energy: -66.490 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -50.643 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -833.696204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.696204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.696204 (E_RNA) where: Base-Base interactions energy: -572.826 where: short stacking energy: -245.509 Base-Backbone interact. energy: 6.317 local terms energy: -267.186691 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -64.728 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -711.878232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.878232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.878232 (E_RNA) where: Base-Base interactions energy: -465.197 where: short stacking energy: -217.714 Base-Backbone interact. energy: -0.631 local terms energy: -246.049871 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -583.953704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.953704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953704 (E_RNA) where: Base-Base interactions energy: -374.186 where: short stacking energy: -165.655 Base-Backbone interact. energy: 3.230 local terms energy: -212.997881 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -410.113008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.113008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.113008 (E_RNA) where: Base-Base interactions energy: -201.337 where: short stacking energy: -106.791 Base-Backbone interact. energy: -0.058 local terms energy: -208.718495 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -346.717308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.717308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.717308 (E_RNA) where: Base-Base interactions energy: -155.407 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.291 local terms energy: -191.018414 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -63.027 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -283.835666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.835666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.835666 (E_RNA) where: Base-Base interactions energy: -133.799 where: short stacking energy: -89.904 Base-Backbone interact. energy: -1.308 local terms energy: -148.728132 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: 2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -973.999055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.999055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.999055 (E_RNA) where: Base-Base interactions energy: -655.884 where: short stacking energy: -296.685 Base-Backbone interact. energy: -1.471 local terms energy: -316.643906 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -66.587 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -81.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -985.676827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.676827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.676827 (E_RNA) where: Base-Base interactions energy: -675.554 where: short stacking energy: -285.070 Base-Backbone interact. energy: 0.449 local terms energy: -310.571754 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -62.117 flat angles P-C4'-P energy: -50.273 tors. eta vs tors. theta energy: -75.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -907.242824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.242824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.242824 (E_RNA) where: Base-Base interactions energy: -622.546 where: short stacking energy: -244.547 Base-Backbone interact. energy: -1.432 local terms energy: -283.265172 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -71.065 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -64.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -800.810233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.810233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.810233 (E_RNA) where: Base-Base interactions energy: -540.823 where: short stacking energy: -224.503 Base-Backbone interact. energy: -0.982 local terms energy: -259.005362 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -50.512 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -775.399393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.399393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.399393 (E_RNA) where: Base-Base interactions energy: -531.220 where: short stacking energy: -213.718 Base-Backbone interact. energy: 1.413 local terms energy: -245.592450 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -48.505 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: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -693.104230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.104230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.104230 (E_RNA) where: Base-Base interactions energy: -455.151 where: short stacking energy: -202.303 Base-Backbone interact. energy: 1.199 local terms energy: -239.153054 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -61.961 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -595.158413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.158413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.158413 (E_RNA) where: Base-Base interactions energy: -368.124 where: short stacking energy: -171.956 Base-Backbone interact. energy: -1.900 local terms energy: -225.134828 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -407.503221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.503221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.503221 (E_RNA) where: Base-Base interactions energy: -222.005 where: short stacking energy: -104.207 Base-Backbone interact. energy: -1.376 local terms energy: -184.122806 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -338.154392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.154392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.154392 (E_RNA) where: Base-Base interactions energy: -173.938 where: short stacking energy: -109.638 Base-Backbone interact. energy: 2.582 local terms energy: -166.798687 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -42.598 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -285.599015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.599015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.599015 (E_RNA) where: Base-Base interactions energy: -124.599 where: short stacking energy: -94.087 Base-Backbone interact. energy: 2.449 local terms energy: -163.448600 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -62.584 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: 5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -980.219258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.219258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.219258 (E_RNA) where: Base-Base interactions energy: -660.432 where: short stacking energy: -303.682 Base-Backbone interact. energy: -1.826 local terms energy: -317.962039 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -66.557 flat angles C4'-P-C4' energy: -64.030 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -83.386 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: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -987.379895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.379895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.379895 (E_RNA) where: Base-Base interactions energy: -697.559 where: short stacking energy: -288.527 Base-Backbone interact. energy: -1.789 local terms energy: -288.031609 where: bonds (distance) C4'-P energy: -61.810 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -60.412 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -67.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -918.571798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.571798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.571798 (E_RNA) where: Base-Base interactions energy: -645.046 where: short stacking energy: -271.505 Base-Backbone interact. energy: -2.211 local terms energy: -271.315353 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -780.568453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.568453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.568453 (E_RNA) where: Base-Base interactions energy: -516.734 where: short stacking energy: -212.117 Base-Backbone interact. energy: -1.930 local terms energy: -261.903996 where: bonds (distance) C4'-P energy: -60.227 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -750.057457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.057457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.057457 (E_RNA) where: Base-Base interactions energy: -517.245 where: short stacking energy: -217.011 Base-Backbone interact. energy: 1.792 local terms energy: -234.603830 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -44.517 tors. eta vs tors. theta energy: -47.802 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: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -736.988750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.988750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.988750 (E_RNA) where: Base-Base interactions energy: -488.857 where: short stacking energy: -222.844 Base-Backbone interact. energy: -1.935 local terms energy: -246.196887 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -595.848917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.848917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848917 (E_RNA) where: Base-Base interactions energy: -353.194 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.732 local terms energy: -241.923299 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -449.294509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.294509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.294509 (E_RNA) where: Base-Base interactions energy: -260.320 where: short stacking energy: -142.505 Base-Backbone interact. energy: 1.963 local terms energy: -190.937726 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -369.274903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.274903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.274903 (E_RNA) where: Base-Base interactions energy: -193.721 where: short stacking energy: -115.841 Base-Backbone interact. energy: -1.999 local terms energy: -173.554483 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -242.164486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.164486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.164486 (E_RNA) where: Base-Base interactions energy: -90.594 where: short stacking energy: -78.229 Base-Backbone interact. energy: 2.833 local terms energy: -154.404181 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -16.969 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: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -987.162529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.162529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.162529 (E_RNA) where: Base-Base interactions energy: -687.504 where: short stacking energy: -285.756 Base-Backbone interact. energy: 2.402 local terms energy: -302.061243 where: bonds (distance) C4'-P energy: -60.117 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -73.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -962.972699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.972699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.972699 (E_RNA) where: Base-Base interactions energy: -655.134 where: short stacking energy: -291.401 Base-Backbone interact. energy: -2.428 local terms energy: -305.411088 where: bonds (distance) C4'-P energy: -67.852 bonds (distance) P-C4' energy: -58.085 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -82.639 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: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -935.864014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.864014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.864014 (E_RNA) where: Base-Base interactions energy: -638.948 where: short stacking energy: -268.205 Base-Backbone interact. energy: -1.990 local terms energy: -294.925694 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -69.417 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -70.795 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: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -787.508958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.508958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.508958 (E_RNA) where: Base-Base interactions energy: -535.268 where: short stacking energy: -223.232 Base-Backbone interact. energy: -0.524 local terms energy: -251.716294 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -58.604 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -43.179 tors. eta vs tors. theta energy: -42.739 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: 68 Temperature: 1.100000 Total energy: -758.220183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.220183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.220183 (E_RNA) where: Base-Base interactions energy: -517.308 where: short stacking energy: -224.845 Base-Backbone interact. energy: 2.220 local terms energy: -243.132563 where: bonds (distance) C4'-P energy: -57.229 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -47.317 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: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -741.648951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.648951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.648951 (E_RNA) where: Base-Base interactions energy: -508.997 where: short stacking energy: -210.241 Base-Backbone interact. energy: -0.322 local terms energy: -232.330409 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -59.536 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -496.018883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.018883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.018883 (E_RNA) where: Base-Base interactions energy: -287.052 where: short stacking energy: -144.854 Base-Backbone interact. energy: -1.865 local terms energy: -207.101623 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -28.432 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: 68 Temperature: 1.250000 Total energy: -408.885005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.885005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.885005 (E_RNA) where: Base-Base interactions energy: -217.244 where: short stacking energy: -114.773 Base-Backbone interact. energy: 1.812 local terms energy: -193.452582 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -382.037748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.037748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.037748 (E_RNA) where: Base-Base interactions energy: -186.743 where: short stacking energy: -123.800 Base-Backbone interact. energy: -0.696 local terms energy: -194.598764 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -269.913400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.913400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.913400 (E_RNA) where: Base-Base interactions energy: -103.808 where: short stacking energy: -69.205 Base-Backbone interact. energy: 0.747 local terms energy: -166.852217 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: 6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -995.371999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.371999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.371999 (E_RNA) where: Base-Base interactions energy: -696.927 where: short stacking energy: -285.323 Base-Backbone interact. energy: -0.813 local terms energy: -297.632074 where: bonds (distance) C4'-P energy: -62.240 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -74.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -962.537941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.537941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.537941 (E_RNA) where: Base-Base interactions energy: -663.366 where: short stacking energy: -293.235 Base-Backbone interact. energy: 0.975 local terms energy: -300.146484 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -67.140 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -78.845 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -941.199176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.199176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.199176 (E_RNA) where: Base-Base interactions energy: -642.491 where: short stacking energy: -295.568 Base-Backbone interact. energy: 0.545 local terms energy: -299.253194 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -70.121 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -76.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -792.969280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.969280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.969280 (E_RNA) where: Base-Base interactions energy: -534.745 where: short stacking energy: -221.981 Base-Backbone interact. energy: 1.855 local terms energy: -260.079428 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -772.218378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.218378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.218378 (E_RNA) where: Base-Base interactions energy: -521.083 where: short stacking energy: -227.065 Base-Backbone interact. energy: -1.483 local terms energy: -249.652261 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -63.058 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -733.051223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.051223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.051223 (E_RNA) where: Base-Base interactions energy: -500.642 where: short stacking energy: -212.976 Base-Backbone interact. energy: -0.923 local terms energy: -231.486369 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -583.581071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.581071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.581071 (E_RNA) where: Base-Base interactions energy: -365.658 where: short stacking energy: -187.034 Base-Backbone interact. energy: -0.356 local terms energy: -217.567114 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -40.195 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -440.273827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.273827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.273827 (E_RNA) where: Base-Base interactions energy: -246.033 where: short stacking energy: -128.130 Base-Backbone interact. energy: 0.707 local terms energy: -194.948017 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -15.809 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: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -365.501575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.501575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.501575 (E_RNA) where: Base-Base interactions energy: -180.768 where: short stacking energy: -112.039 Base-Backbone interact. energy: -1.744 local terms energy: -182.989840 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -248.476503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.476503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.476503 (E_RNA) where: Base-Base interactions energy: -102.523 where: short stacking energy: -75.682 Base-Backbone interact. energy: -0.044 local terms energy: -145.909254 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: 16.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1000.953131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.953131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.953131 (E_RNA) where: Base-Base interactions energy: -699.239 where: short stacking energy: -286.930 Base-Backbone interact. energy: -0.599 local terms energy: -301.115122 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -62.489 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -71.912 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -956.966996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.966996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.966996 (E_RNA) where: Base-Base interactions energy: -646.013 where: short stacking energy: -278.447 Base-Backbone interact. energy: -5.817 local terms energy: -305.137361 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -82.731 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: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -957.896542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.896542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.896542 (E_RNA) where: Base-Base interactions energy: -653.839 where: short stacking energy: -309.380 Base-Backbone interact. energy: -2.336 local terms energy: -301.721895 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -70.089 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -89.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -822.921591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.921591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.921591 (E_RNA) where: Base-Base interactions energy: -565.709 where: short stacking energy: -242.073 Base-Backbone interact. energy: -0.519 local terms energy: -256.692917 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -65.218 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -57.493 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -760.318818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.318818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.318818 (E_RNA) where: Base-Base interactions energy: -503.784 where: short stacking energy: -199.186 Base-Backbone interact. energy: -0.921 local terms energy: -255.614468 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -768.613716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.613716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.613716 (E_RNA) where: Base-Base interactions energy: -504.952 where: short stacking energy: -216.225 Base-Backbone interact. energy: -1.842 local terms energy: -261.819618 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -67.817 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -42.708 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -568.018316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.018316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018316 (E_RNA) where: Base-Base interactions energy: -352.075 where: short stacking energy: -171.097 Base-Backbone interact. energy: -1.822 local terms energy: -214.121405 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -501.740910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.740910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.740910 (E_RNA) where: Base-Base interactions energy: -306.500 where: short stacking energy: -146.174 Base-Backbone interact. energy: -1.935 local terms energy: -193.306209 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -10.932 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: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -351.057365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.057365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.057365 (E_RNA) where: Base-Base interactions energy: -182.738 where: short stacking energy: -110.608 Base-Backbone interact. energy: -1.434 local terms energy: -166.885522 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -282.902525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.902525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.902525 (E_RNA) where: Base-Base interactions energy: -108.691 where: short stacking energy: -84.488 Base-Backbone interact. energy: 1.588 local terms energy: -175.799483 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: 4.106 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: 71 Temperature: 0.900000 Total energy: -1014.324639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.324639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.324639 (E_RNA) where: Base-Base interactions energy: -692.789 where: short stacking energy: -294.293 Base-Backbone interact. energy: -2.388 local terms energy: -319.147999 where: bonds (distance) C4'-P energy: -60.752 bonds (distance) P-C4' energy: -66.180 flat angles C4'-P-C4' energy: -73.018 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -75.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -977.698726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.698726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.698726 (E_RNA) where: Base-Base interactions energy: -653.966 where: short stacking energy: -283.593 Base-Backbone interact. energy: -4.464 local terms energy: -319.269684 where: bonds (distance) C4'-P energy: -64.430 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -71.128 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -80.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -977.192109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.192109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.192109 (E_RNA) where: Base-Base interactions energy: -666.366 where: short stacking energy: -303.905 Base-Backbone interact. energy: -2.565 local terms energy: -308.260569 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -66.546 flat angles C4'-P-C4' energy: -69.019 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -81.545 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: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -801.280240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.280240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.280240 (E_RNA) where: Base-Base interactions energy: -529.311 where: short stacking energy: -228.051 Base-Backbone interact. energy: 0.696 local terms energy: -272.665233 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -759.229727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.229727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.229727 (E_RNA) where: Base-Base interactions energy: -523.615 where: short stacking energy: -224.357 Base-Backbone interact. energy: 1.062 local terms energy: -236.676400 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -58.355 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: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -758.285716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.285716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.285716 (E_RNA) where: Base-Base interactions energy: -527.626 where: short stacking energy: -208.796 Base-Backbone interact. energy: -2.682 local terms energy: -227.978011 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -46.124 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: 71 Temperature: 1.200000 Total energy: -541.541258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.541258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.541258 (E_RNA) where: Base-Base interactions energy: -313.532 where: short stacking energy: -147.808 Base-Backbone interact. energy: 0.175 local terms energy: -228.184209 where: bonds (distance) C4'-P energy: -57.412 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -26.712 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: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -467.137609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.137609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.137609 (E_RNA) where: Base-Base interactions energy: -270.425 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.638 local terms energy: -196.074010 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -337.942752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.942752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.942752 (E_RNA) where: Base-Base interactions energy: -149.099 where: short stacking energy: -103.500 Base-Backbone interact. energy: 0.596 local terms energy: -189.439880 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -296.872626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.872626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.872626 (E_RNA) where: Base-Base interactions energy: -130.273 where: short stacking energy: -85.838 Base-Backbone interact. energy: 1.249 local terms energy: -167.848391 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: 4.614 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: 72 Temperature: 0.900000 Total energy: -1006.943053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.943053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.943053 (E_RNA) where: Base-Base interactions energy: -709.428 where: short stacking energy: -283.272 Base-Backbone interact. energy: 0.278 local terms energy: -297.792408 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -57.859 flat angles C4'-P-C4' energy: -63.410 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -73.941 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -924.640746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.640746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.640746 (E_RNA) where: Base-Base interactions energy: -651.188 where: short stacking energy: -276.010 Base-Backbone interact. energy: 4.218 local terms energy: -277.670051 where: bonds (distance) C4'-P energy: -55.921 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -73.267 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -951.171184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.171184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.171184 (E_RNA) where: Base-Base interactions energy: -643.281 where: short stacking energy: -297.032 Base-Backbone interact. energy: 0.121 local terms energy: -308.011481 where: bonds (distance) C4'-P energy: -61.147 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -64.731 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -816.500859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.500859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.500859 (E_RNA) where: Base-Base interactions energy: -551.302 where: short stacking energy: -251.913 Base-Backbone interact. energy: -2.452 local terms energy: -262.747016 where: bonds (distance) C4'-P energy: -62.264 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -735.418620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.418620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.418620 (E_RNA) where: Base-Base interactions energy: -489.718 where: short stacking energy: -204.732 Base-Backbone interact. energy: -2.153 local terms energy: -243.547413 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -790.376190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.376190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.376190 (E_RNA) where: Base-Base interactions energy: -535.920 where: short stacking energy: -225.195 Base-Backbone interact. energy: -5.975 local terms energy: -248.481279 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -55.196 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -60.536 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: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -568.922983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.922983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.922983 (E_RNA) where: Base-Base interactions energy: -337.877 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.283 local terms energy: -230.763516 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -482.148633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.148633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.148633 (E_RNA) where: Base-Base interactions energy: -264.128 where: short stacking energy: -116.488 Base-Backbone interact. energy: -0.976 local terms energy: -217.044971 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -13.544 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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -331.548894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.548894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.548894 (E_RNA) where: Base-Base interactions energy: -148.899 where: short stacking energy: -86.413 Base-Backbone interact. energy: 0.645 local terms energy: -183.294215 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: 8.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -259.779964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.779964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.779964 (E_RNA) where: Base-Base interactions energy: -90.318 where: short stacking energy: -79.748 Base-Backbone interact. energy: -1.091 local terms energy: -168.370659 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1005.674978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.674978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.674978 (E_RNA) where: Base-Base interactions energy: -699.453 where: short stacking energy: -282.566 Base-Backbone interact. energy: -1.996 local terms energy: -304.225879 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -65.426 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1005.821536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.821536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.821536 (E_RNA) where: Base-Base interactions energy: -682.359 where: short stacking energy: -320.671 Base-Backbone interact. energy: -1.197 local terms energy: -322.265082 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -72.439 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -90.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -921.506580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.506580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.506580 (E_RNA) where: Base-Base interactions energy: -637.129 where: short stacking energy: -273.818 Base-Backbone interact. energy: -2.676 local terms energy: -281.701899 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -69.148 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -819.570444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.570444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.570444 (E_RNA) where: Base-Base interactions energy: -573.214 where: short stacking energy: -240.873 Base-Backbone interact. energy: -1.318 local terms energy: -245.038150 where: bonds (distance) C4'-P energy: -61.293 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -751.617489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.617489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.617489 (E_RNA) where: Base-Base interactions energy: -495.905 where: short stacking energy: -216.948 Base-Backbone interact. energy: 2.515 local terms energy: -258.227238 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -60.299 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: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -779.137389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.137389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.137389 (E_RNA) where: Base-Base interactions energy: -521.976 where: short stacking energy: -229.017 Base-Backbone interact. energy: -0.775 local terms energy: -256.385886 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -536.860115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.860115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860115 (E_RNA) where: Base-Base interactions energy: -323.283 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.161 local terms energy: -213.415941 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -488.027421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.027421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.027421 (E_RNA) where: Base-Base interactions energy: -292.554 where: short stacking energy: -130.222 Base-Backbone interact. energy: 1.489 local terms energy: -196.962661 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -349.402653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.402653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.402653 (E_RNA) where: Base-Base interactions energy: -191.215 where: short stacking energy: -95.406 Base-Backbone interact. energy: 3.684 local terms energy: -161.872122 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: 3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -260.852827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.852827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.852827 (E_RNA) where: Base-Base interactions energy: -111.733 where: short stacking energy: -91.784 Base-Backbone interact. energy: -1.340 local terms energy: -147.779125 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: 1.827 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: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -983.825565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.825565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.825565 (E_RNA) where: Base-Base interactions energy: -679.394 where: short stacking energy: -264.857 Base-Backbone interact. energy: 0.800 local terms energy: -305.231100 where: bonds (distance) C4'-P energy: -62.716 bonds (distance) P-C4' energy: -65.981 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -71.629 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -989.497245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.497245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.497245 (E_RNA) where: Base-Base interactions energy: -694.798 where: short stacking energy: -306.983 Base-Backbone interact. energy: -2.152 local terms energy: -292.547091 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -63.226 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -86.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -906.988722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.988722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.988722 (E_RNA) where: Base-Base interactions energy: -614.826 where: short stacking energy: -273.439 Base-Backbone interact. energy: -0.909 local terms energy: -291.253890 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -61.817 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -73.538 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: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -825.438071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.438071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.438071 (E_RNA) where: Base-Base interactions energy: -562.723 where: short stacking energy: -252.066 Base-Backbone interact. energy: -2.375 local terms energy: -260.340081 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -57.211 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: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -760.246269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.246269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.246269 (E_RNA) where: Base-Base interactions energy: -496.371 where: short stacking energy: -222.028 Base-Backbone interact. energy: -0.644 local terms energy: -263.231215 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -66.482 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -54.472 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: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -675.084676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.084676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.084676 (E_RNA) where: Base-Base interactions energy: -441.651 where: short stacking energy: -195.530 Base-Backbone interact. energy: -1.344 local terms energy: -232.089899 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -39.346 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: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -544.460752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.460752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.460752 (E_RNA) where: Base-Base interactions energy: -335.745 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.152 local terms energy: -208.563934 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -440.208120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.208120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.208120 (E_RNA) where: Base-Base interactions energy: -247.103 where: short stacking energy: -130.865 Base-Backbone interact. energy: -1.513 local terms energy: -191.592994 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -17.862 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: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -391.601243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.601243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.601243 (E_RNA) where: Base-Base interactions energy: -217.760 where: short stacking energy: -118.003 Base-Backbone interact. energy: 4.735 local terms energy: -178.575600 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -5.302 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -272.033996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.033996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.033996 (E_RNA) where: Base-Base interactions energy: -109.548 where: short stacking energy: -65.739 Base-Backbone interact. energy: 1.506 local terms energy: -163.991412 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: 12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1022.274613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.274613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.274613 (E_RNA) where: Base-Base interactions energy: -737.463 where: short stacking energy: -293.475 Base-Backbone interact. energy: -2.085 local terms energy: -282.726917 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -73.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -995.373552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.373552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.373552 (E_RNA) where: Base-Base interactions energy: -690.025 where: short stacking energy: -313.954 Base-Backbone interact. energy: -1.751 local terms energy: -303.597764 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -70.999 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -82.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -918.211588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.211588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.211588 (E_RNA) where: Base-Base interactions energy: -626.075 where: short stacking energy: -263.458 Base-Backbone interact. energy: 0.167 local terms energy: -292.303410 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -73.048 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -68.675 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: 75 Temperature: 1.050000 Total energy: -770.949045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.949045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.949045 (E_RNA) where: Base-Base interactions energy: -495.475 where: short stacking energy: -235.933 Base-Backbone interact. energy: 2.468 local terms energy: -277.942138 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -64.355 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: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -761.228943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.228943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.228943 (E_RNA) where: Base-Base interactions energy: -516.418 where: short stacking energy: -205.097 Base-Backbone interact. energy: -1.006 local terms energy: -243.804593 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -700.494810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.494810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.494810 (E_RNA) where: Base-Base interactions energy: -449.710 where: short stacking energy: -193.400 Base-Backbone interact. energy: -1.926 local terms energy: -248.858589 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -54.636 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: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -588.332281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.332281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.332281 (E_RNA) where: Base-Base interactions energy: -375.782 where: short stacking energy: -181.161 Base-Backbone interact. energy: 0.013 local terms energy: -212.563523 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -34.458 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: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -468.715187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.715187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.715187 (E_RNA) where: Base-Base interactions energy: -261.292 where: short stacking energy: -141.473 Base-Backbone interact. energy: -1.077 local terms energy: -206.346320 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -453.678284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.678284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.678284 (E_RNA) where: Base-Base interactions energy: -255.908 where: short stacking energy: -123.317 Base-Backbone interact. energy: -1.148 local terms energy: -196.621804 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -357.724880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.724880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.724880 (E_RNA) where: Base-Base interactions energy: -195.048 where: short stacking energy: -99.639 Base-Backbone interact. energy: -1.572 local terms energy: -161.104759 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -20.115 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: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1025.463281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.463281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.463281 (E_RNA) where: Base-Base interactions energy: -737.079 where: short stacking energy: -282.867 Base-Backbone interact. energy: -2.090 local terms energy: -286.295020 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -68.449 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -73.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -976.955875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.955875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.955875 (E_RNA) where: Base-Base interactions energy: -675.533 where: short stacking energy: -296.873 Base-Backbone interact. energy: -1.659 local terms energy: -299.763975 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -58.754 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -84.941 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: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -901.772228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.772228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.772228 (E_RNA) where: Base-Base interactions energy: -627.921 where: short stacking energy: -273.758 Base-Backbone interact. energy: -1.229 local terms energy: -272.622125 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -63.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -759.009781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.009781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.009781 (E_RNA) where: Base-Base interactions energy: -483.342 where: short stacking energy: -234.819 Base-Backbone interact. energy: -1.387 local terms energy: -274.280769 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -62.160 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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -805.342567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.342567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.342567 (E_RNA) where: Base-Base interactions energy: -548.549 where: short stacking energy: -215.148 Base-Backbone interact. energy: -3.738 local terms energy: -253.056010 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -701.101040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.101040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.101040 (E_RNA) where: Base-Base interactions energy: -461.305 where: short stacking energy: -201.462 Base-Backbone interact. energy: -0.525 local terms energy: -239.271773 where: bonds (distance) C4'-P energy: -55.581 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -45.611 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: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -583.750268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.750268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.750268 (E_RNA) where: Base-Base interactions energy: -375.330 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.834 local terms energy: -207.586037 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -464.004768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.004768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.004768 (E_RNA) where: Base-Base interactions energy: -289.798 where: short stacking energy: -130.836 Base-Backbone interact. energy: -1.343 local terms energy: -172.863755 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -489.668767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.668767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.668767 (E_RNA) where: Base-Base interactions energy: -290.775 where: short stacking energy: -144.344 Base-Backbone interact. energy: 3.939 local terms energy: -202.832953 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -9.680 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -374.683706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.683706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.683706 (E_RNA) where: Base-Base interactions energy: -211.202 where: short stacking energy: -119.804 Base-Backbone interact. energy: -0.927 local terms energy: -162.554662 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -979.856340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.856340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.856340 (E_RNA) where: Base-Base interactions energy: -691.867 where: short stacking energy: -278.307 Base-Backbone interact. energy: -0.501 local terms energy: -287.488582 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -66.335 flat angles P-C4'-P energy: -45.978 tors. eta vs tors. theta energy: -72.696 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -997.547813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.547813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.547813 (E_RNA) where: Base-Base interactions energy: -693.950 where: short stacking energy: -307.721 Base-Backbone interact. energy: -1.584 local terms energy: -302.013918 where: bonds (distance) C4'-P energy: -59.214 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -88.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -914.405274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.405274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.405274 (E_RNA) where: Base-Base interactions energy: -627.835 where: short stacking energy: -263.527 Base-Backbone interact. energy: -3.574 local terms energy: -282.996288 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -57.681 flat angles C4'-P-C4' energy: -66.883 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -63.913 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -823.646958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.646958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.646958 (E_RNA) where: Base-Base interactions energy: -551.004 where: short stacking energy: -238.423 Base-Backbone interact. energy: 1.885 local terms energy: -274.527193 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -64.273 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -60.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -761.476635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.476635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.476635 (E_RNA) where: Base-Base interactions energy: -498.007 where: short stacking energy: -224.327 Base-Backbone interact. energy: -2.507 local terms energy: -260.962120 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -672.355981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.355981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.355981 (E_RNA) where: Base-Base interactions energy: -447.105 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.759 local terms energy: -224.492183 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -609.688525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.688525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.688525 (E_RNA) where: Base-Base interactions energy: -387.398 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.652 local terms energy: -221.638782 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -493.210095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.210095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.210095 (E_RNA) where: Base-Base interactions energy: -284.167 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.299 local terms energy: -208.744108 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -24.767 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -399.124081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.124081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.124081 (E_RNA) where: Base-Base interactions energy: -226.668 where: short stacking energy: -109.608 Base-Backbone interact. energy: 7.175 local terms energy: -179.631057 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -384.442392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.442392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.442392 (E_RNA) where: Base-Base interactions energy: -204.531 where: short stacking energy: -100.305 Base-Backbone interact. energy: -1.721 local terms energy: -178.189692 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -5.160 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: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1029.487739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.487739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.487739 (E_RNA) where: Base-Base interactions energy: -696.160 where: short stacking energy: -322.933 Base-Backbone interact. energy: -0.858 local terms energy: -332.470599 where: bonds (distance) C4'-P energy: -64.426 bonds (distance) P-C4' energy: -62.733 flat angles C4'-P-C4' energy: -75.773 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -89.229 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: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -964.833792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.833792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.833792 (E_RNA) where: Base-Base interactions energy: -676.926 where: short stacking energy: -285.927 Base-Backbone interact. energy: -0.934 local terms energy: -286.973482 where: bonds (distance) C4'-P energy: -59.895 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -67.433 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -70.409 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: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -904.553623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.553623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.553623 (E_RNA) where: Base-Base interactions energy: -634.108 where: short stacking energy: -264.970 Base-Backbone interact. energy: -1.972 local terms energy: -268.473574 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -70.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -833.521391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.521391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.521391 (E_RNA) where: Base-Base interactions energy: -583.156 where: short stacking energy: -244.024 Base-Backbone interact. energy: 2.794 local terms energy: -253.159346 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -740.534717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.534717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.534717 (E_RNA) where: Base-Base interactions energy: -490.236 where: short stacking energy: -224.463 Base-Backbone interact. energy: -1.017 local terms energy: -249.282036 where: bonds (distance) C4'-P energy: -63.394 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -48.750 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: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -698.431148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.431148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.431148 (E_RNA) where: Base-Base interactions energy: -474.860 where: short stacking energy: -201.418 Base-Backbone interact. energy: 0.395 local terms energy: -223.966151 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -45.495 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -615.482684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.482684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.482684 (E_RNA) where: Base-Base interactions energy: -390.582 where: short stacking energy: -175.100 Base-Backbone interact. energy: -0.441 local terms energy: -224.459829 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -508.933048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.933048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.933048 (E_RNA) where: Base-Base interactions energy: -311.494 where: short stacking energy: -165.235 Base-Backbone interact. energy: -1.625 local terms energy: -195.813511 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -465.709438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.709438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.709438 (E_RNA) where: Base-Base interactions energy: -259.276 where: short stacking energy: -128.310 Base-Backbone interact. energy: 0.367 local terms energy: -206.800176 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -64.588 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -365.359021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.359021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.359021 (E_RNA) where: Base-Base interactions energy: -211.978 where: short stacking energy: -102.746 Base-Backbone interact. energy: 0.134 local terms energy: -153.515123 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1011.010975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.010975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.010975 (E_RNA) where: Base-Base interactions energy: -689.188 where: short stacking energy: -305.543 Base-Backbone interact. energy: -1.365 local terms energy: -320.457562 where: bonds (distance) C4'-P energy: -61.084 bonds (distance) P-C4' energy: -62.854 flat angles C4'-P-C4' energy: -71.958 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -89.099 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -958.918637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.918637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.918637 (E_RNA) where: Base-Base interactions energy: -651.020 where: short stacking energy: -278.055 Base-Backbone interact. energy: -1.359 local terms energy: -306.539837 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -72.066 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: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -925.843427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.843427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.843427 (E_RNA) where: Base-Base interactions energy: -633.340 where: short stacking energy: -272.287 Base-Backbone interact. energy: -0.887 local terms energy: -291.616793 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -63.175 flat angles C4'-P-C4' energy: -68.438 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -68.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -846.892298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.892298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.892298 (E_RNA) where: Base-Base interactions energy: -573.666 where: short stacking energy: -246.256 Base-Backbone interact. energy: -0.650 local terms energy: -272.576569 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -62.032 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -783.885778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.885778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.885778 (E_RNA) where: Base-Base interactions energy: -517.957 where: short stacking energy: -227.933 Base-Backbone interact. energy: -1.181 local terms energy: -264.747726 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -62.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -731.161341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.161341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.161341 (E_RNA) where: Base-Base interactions energy: -492.187 where: short stacking energy: -223.765 Base-Backbone interact. energy: -1.675 local terms energy: -237.299370 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -632.044999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.044999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.044999 (E_RNA) where: Base-Base interactions energy: -405.636 where: short stacking energy: -182.651 Base-Backbone interact. energy: -0.453 local terms energy: -225.955803 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -493.666278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.666278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.666278 (E_RNA) where: Base-Base interactions energy: -308.263 where: short stacking energy: -157.541 Base-Backbone interact. energy: 2.917 local terms energy: -188.319604 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -31.687 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: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -479.027313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.027313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.027313 (E_RNA) where: Base-Base interactions energy: -293.806 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.438 local terms energy: -184.783189 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -283.713299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.713299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.713299 (E_RNA) where: Base-Base interactions energy: -138.462 where: short stacking energy: -89.727 Base-Backbone interact. energy: -1.210 local terms energy: -144.041468 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1033.042931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.042931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.042931 (E_RNA) where: Base-Base interactions energy: -703.961 where: short stacking energy: -311.305 Base-Backbone interact. energy: -1.605 local terms energy: -327.477006 where: bonds (distance) C4'-P energy: -63.433 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -72.581 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -90.914 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: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -994.657057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.657057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.657057 (E_RNA) where: Base-Base interactions energy: -687.917 where: short stacking energy: -289.063 Base-Backbone interact. energy: -2.021 local terms energy: -304.719464 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -68.712 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -77.216 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -939.553708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.553708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.553708 (E_RNA) where: Base-Base interactions energy: -641.409 where: short stacking energy: -266.632 Base-Backbone interact. energy: -0.822 local terms energy: -297.322647 where: bonds (distance) C4'-P energy: -56.110 bonds (distance) P-C4' energy: -63.186 flat angles C4'-P-C4' energy: -65.968 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -71.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -816.227147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.227147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.227147 (E_RNA) where: Base-Base interactions energy: -564.133 where: short stacking energy: -237.828 Base-Backbone interact. energy: -1.232 local terms energy: -250.862527 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -770.753417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.753417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.753417 (E_RNA) where: Base-Base interactions energy: -502.007 where: short stacking energy: -248.021 Base-Backbone interact. energy: -0.454 local terms energy: -268.292999 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -674.537632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.537632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.537632 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -185.682 Base-Backbone interact. energy: 1.017 local terms energy: -237.177966 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -46.948 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: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -662.557587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.557587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.557587 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -187.099 Base-Backbone interact. energy: -1.743 local terms energy: -233.047592 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -514.386537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.386537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.386537 (E_RNA) where: Base-Base interactions energy: -298.177 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.498 local terms energy: -215.712346 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -18.375 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: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -507.521373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.521373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.521373 (E_RNA) where: Base-Base interactions energy: -299.372 where: short stacking energy: -158.180 Base-Backbone interact. energy: -1.548 local terms energy: -206.601641 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -28.776 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -397.889780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.889780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.889780 (E_RNA) where: Base-Base interactions energy: -215.724 where: short stacking energy: -117.995 Base-Backbone interact. energy: -1.081 local terms energy: -181.084458 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1052.026872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.026872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.026872 (E_RNA) where: Base-Base interactions energy: -714.868 where: short stacking energy: -311.970 Base-Backbone interact. energy: -1.834 local terms energy: -335.325581 where: bonds (distance) C4'-P energy: -58.114 bonds (distance) P-C4' energy: -66.835 flat angles C4'-P-C4' energy: -66.492 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -93.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -971.059133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.059133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.059133 (E_RNA) where: Base-Base interactions energy: -673.727 where: short stacking energy: -275.018 Base-Backbone interact. energy: -0.951 local terms energy: -296.381016 where: bonds (distance) C4'-P energy: -64.605 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -77.149 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -914.722795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.722795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.722795 (E_RNA) where: Base-Base interactions energy: -636.607 where: short stacking energy: -265.242 Base-Backbone interact. energy: -1.238 local terms energy: -276.878420 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -62.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -849.690369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.690369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.690369 (E_RNA) where: Base-Base interactions energy: -591.638 where: short stacking energy: -248.388 Base-Backbone interact. energy: 2.058 local terms energy: -260.110373 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -64.041 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -63.975 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: 81 Temperature: 1.100000 Total energy: -737.490412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.490412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.490412 (E_RNA) where: Base-Base interactions energy: -472.484 where: short stacking energy: -222.856 Base-Backbone interact. energy: -1.153 local terms energy: -263.853235 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -45.673 tors. eta vs tors. theta energy: -54.057 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -677.822642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.822642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.822642 (E_RNA) where: Base-Base interactions energy: -422.120 where: short stacking energy: -187.228 Base-Backbone interact. energy: -0.466 local terms energy: -255.235877 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -73.536 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -661.100143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.100143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.100143 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -188.419 Base-Backbone interact. energy: -0.445 local terms energy: -235.240673 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -501.753420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.753420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.753420 (E_RNA) where: Base-Base interactions energy: -301.720 where: short stacking energy: -142.684 Base-Backbone interact. energy: 0.261 local terms energy: -200.293645 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -479.024361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.024361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.024361 (E_RNA) where: Base-Base interactions energy: -305.415 where: short stacking energy: -135.309 Base-Backbone interact. energy: -0.247 local terms energy: -173.362441 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -419.343053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.343053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.343053 (E_RNA) where: Base-Base interactions energy: -242.794 where: short stacking energy: -131.065 Base-Backbone interact. energy: 0.001 local terms energy: -176.549952 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1036.994450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.994450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.994450 (E_RNA) where: Base-Base interactions energy: -712.060 where: short stacking energy: -325.359 Base-Backbone interact. energy: -3.344 local terms energy: -321.590043 where: bonds (distance) C4'-P energy: -63.800 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -88.805 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: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -984.951906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.951906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.951906 (E_RNA) where: Base-Base interactions energy: -671.108 where: short stacking energy: -293.330 Base-Backbone interact. energy: -1.203 local terms energy: -312.641643 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -63.438 flat angles C4'-P-C4' energy: -69.563 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -77.667 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -915.532463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.532463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.532463 (E_RNA) where: Base-Base interactions energy: -627.899 where: short stacking energy: -278.890 Base-Backbone interact. energy: -1.367 local terms energy: -286.266504 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -72.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -865.875423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.875423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.875423 (E_RNA) where: Base-Base interactions energy: -586.751 where: short stacking energy: -243.110 Base-Backbone interact. energy: -1.694 local terms energy: -277.429928 where: bonds (distance) C4'-P energy: -61.117 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -64.718 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -59.995 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: 82 Temperature: 1.100000 Total energy: -775.226555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.226555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.226555 (E_RNA) where: Base-Base interactions energy: -509.370 where: short stacking energy: -238.344 Base-Backbone interact. energy: -0.879 local terms energy: -264.977554 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -646.375446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.375446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.375446 (E_RNA) where: Base-Base interactions energy: -403.327 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.435 local terms energy: -242.613768 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -46.603 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -667.017337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.017337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.017337 (E_RNA) where: Base-Base interactions energy: -437.090 where: short stacking energy: -187.849 Base-Backbone interact. energy: -0.072 local terms energy: -229.855619 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -495.493853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.493853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.493853 (E_RNA) where: Base-Base interactions energy: -281.809 where: short stacking energy: -137.866 Base-Backbone interact. energy: -1.442 local terms energy: -212.242621 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -476.355691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.355691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.355691 (E_RNA) where: Base-Base interactions energy: -253.139 where: short stacking energy: -113.979 Base-Backbone interact. energy: -0.706 local terms energy: -222.510589 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -390.490948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.490948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.490948 (E_RNA) where: Base-Base interactions energy: -214.560 where: short stacking energy: -94.778 Base-Backbone interact. energy: -1.125 local terms energy: -174.806209 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -59.980 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1043.920262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.920262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.920262 (E_RNA) where: Base-Base interactions energy: -716.985 where: short stacking energy: -321.267 Base-Backbone interact. energy: -0.649 local terms energy: -326.285461 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -72.014 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -92.021 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: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -982.641973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.641973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.641973 (E_RNA) where: Base-Base interactions energy: -687.785 where: short stacking energy: -294.209 Base-Backbone interact. energy: -1.286 local terms energy: -293.570784 where: bonds (distance) C4'-P energy: -60.930 bonds (distance) P-C4' energy: -59.324 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -75.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -903.003775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.003775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.003775 (E_RNA) where: Base-Base interactions energy: -621.810 where: short stacking energy: -270.040 Base-Backbone interact. energy: 1.870 local terms energy: -283.064144 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -65.005 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -886.492457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.492457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.492457 (E_RNA) where: Base-Base interactions energy: -616.959 where: short stacking energy: -233.643 Base-Backbone interact. energy: -2.478 local terms energy: -267.055665 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -758.524013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.524013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.524013 (E_RNA) where: Base-Base interactions energy: -488.551 where: short stacking energy: -245.066 Base-Backbone interact. energy: -1.260 local terms energy: -268.713100 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -80.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -659.599395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.599395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.599395 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -210.327 Base-Backbone interact. energy: -1.507 local terms energy: -223.134348 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -651.443599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.443599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.443599 (E_RNA) where: Base-Base interactions energy: -414.570 where: short stacking energy: -199.660 Base-Backbone interact. energy: -0.362 local terms energy: -236.512070 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -501.860757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.860757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.860757 (E_RNA) where: Base-Base interactions energy: -287.969 where: short stacking energy: -137.807 Base-Backbone interact. energy: -0.671 local terms energy: -213.221352 where: bonds (distance) C4'-P energy: -60.695 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -419.559579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.559579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.559579 (E_RNA) where: Base-Base interactions energy: -224.064 where: short stacking energy: -126.148 Base-Backbone interact. energy: -2.030 local terms energy: -193.464922 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -375.996934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.996934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.996934 (E_RNA) where: Base-Base interactions energy: -205.789 where: short stacking energy: -112.246 Base-Backbone interact. energy: -3.410 local terms energy: -166.797992 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1045.448395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.448395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.448395 (E_RNA) where: Base-Base interactions energy: -725.819 where: short stacking energy: -329.545 Base-Backbone interact. energy: -1.423 local terms energy: -318.205671 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -66.296 flat angles C4'-P-C4' energy: -62.117 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -93.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -978.046325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.046325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.046325 (E_RNA) where: Base-Base interactions energy: -679.939 where: short stacking energy: -289.722 Base-Backbone interact. energy: -2.113 local terms energy: -295.993720 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -74.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -894.094926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.094926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.094926 (E_RNA) where: Base-Base interactions energy: -619.929 where: short stacking energy: -245.296 Base-Backbone interact. energy: -3.238 local terms energy: -270.928584 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -58.698 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -870.368924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.368924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.368924 (E_RNA) where: Base-Base interactions energy: -596.402 where: short stacking energy: -248.600 Base-Backbone interact. energy: -1.982 local terms energy: -271.984319 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -64.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -750.292463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.292463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.292463 (E_RNA) where: Base-Base interactions energy: -486.255 where: short stacking energy: -213.841 Base-Backbone interact. energy: 0.576 local terms energy: -264.613351 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -61.675 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -55.460 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: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -682.357434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.357434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.357434 (E_RNA) where: Base-Base interactions energy: -436.473 where: short stacking energy: -194.443 Base-Backbone interact. energy: -0.969 local terms energy: -244.915057 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -63.986 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -42.534 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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -617.770118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.770118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.770118 (E_RNA) where: Base-Base interactions energy: -372.758 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.804 local terms energy: -244.207395 where: bonds (distance) C4'-P energy: -57.789 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -484.749318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.749318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.749318 (E_RNA) where: Base-Base interactions energy: -284.900 where: short stacking energy: -136.040 Base-Backbone interact. energy: 2.088 local terms energy: -201.936939 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -410.414173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.414173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.414173 (E_RNA) where: Base-Base interactions energy: -237.329 where: short stacking energy: -115.793 Base-Backbone interact. energy: -0.728 local terms energy: -172.357457 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -411.741497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.741497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.741497 (E_RNA) where: Base-Base interactions energy: -239.194 where: short stacking energy: -110.786 Base-Backbone interact. energy: -1.698 local terms energy: -170.848886 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1047.937478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.937478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.937478 (E_RNA) where: Base-Base interactions energy: -724.345 where: short stacking energy: -331.653 Base-Backbone interact. energy: -1.099 local terms energy: -322.493607 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -63.605 flat angles C4'-P-C4' energy: -66.745 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -96.192 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: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -971.167671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.167671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.167671 (E_RNA) where: Base-Base interactions energy: -680.198 where: short stacking energy: -289.618 Base-Backbone interact. energy: -1.831 local terms energy: -289.138733 where: bonds (distance) C4'-P energy: -63.237 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -78.694 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: 85 Temperature: 1.000000 Total energy: -888.893190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.893190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.893190 (E_RNA) where: Base-Base interactions energy: -635.300 where: short stacking energy: -265.459 Base-Backbone interact. energy: -0.370 local terms energy: -253.222598 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -63.017 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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -896.950964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.950964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.950964 (E_RNA) where: Base-Base interactions energy: -597.289 where: short stacking energy: -274.712 Base-Backbone interact. energy: -2.764 local terms energy: -296.897635 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -77.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -758.044330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.044330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.044330 (E_RNA) where: Base-Base interactions energy: -482.212 where: short stacking energy: -245.802 Base-Backbone interact. energy: -1.710 local terms energy: -274.122897 where: bonds (distance) C4'-P energy: -61.667 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -718.374572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.374572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.374572 (E_RNA) where: Base-Base interactions energy: -482.391 where: short stacking energy: -219.413 Base-Backbone interact. energy: -1.770 local terms energy: -234.213670 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -45.381 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: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -626.437318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.437318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.437318 (E_RNA) where: Base-Base interactions energy: -395.578 where: short stacking energy: -180.397 Base-Backbone interact. energy: 2.257 local terms energy: -233.116605 where: bonds (distance) C4'-P energy: -55.829 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -507.595643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.595643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.595643 (E_RNA) where: Base-Base interactions energy: -310.247 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.574 local terms energy: -196.774453 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -32.387 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: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -418.826118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.826118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.826118 (E_RNA) where: Base-Base interactions energy: -237.314 where: short stacking energy: -124.054 Base-Backbone interact. energy: 1.515 local terms energy: -183.027714 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -13.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -316.949876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.949876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.949876 (E_RNA) where: Base-Base interactions energy: -155.193 where: short stacking energy: -90.010 Base-Backbone interact. energy: 0.369 local terms energy: -162.125222 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -60.436 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: 4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1044.659767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.659767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.659767 (E_RNA) where: Base-Base interactions energy: -714.462 where: short stacking energy: -324.004 Base-Backbone interact. energy: -1.437 local terms energy: -328.761037 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -64.268 flat angles C4'-P-C4' energy: -65.942 flat angles P-C4'-P energy: -49.058 tors. eta vs tors. theta energy: -90.133 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1000.983128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.983128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.983128 (E_RNA) where: Base-Base interactions energy: -693.044 where: short stacking energy: -288.073 Base-Backbone interact. energy: -2.271 local terms energy: -305.668838 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -62.221 flat angles C4'-P-C4' energy: -63.748 flat angles P-C4'-P energy: -47.532 tors. eta vs tors. theta energy: -73.140 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: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -929.989568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.989568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.989568 (E_RNA) where: Base-Base interactions energy: -627.399 where: short stacking energy: -285.135 Base-Backbone interact. energy: -1.071 local terms energy: -301.519816 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -63.412 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -79.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -856.788039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.788039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.788039 (E_RNA) where: Base-Base interactions energy: -593.328 where: short stacking energy: -239.648 Base-Backbone interact. energy: -1.816 local terms energy: -261.643811 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -63.370 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -63.351 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: 86 Temperature: 1.100000 Total energy: -756.129065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.129065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.129065 (E_RNA) where: Base-Base interactions energy: -482.926 where: short stacking energy: -233.166 Base-Backbone interact. energy: -1.889 local terms energy: -271.313302 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -63.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -694.999189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.999189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.999189 (E_RNA) where: Base-Base interactions energy: -447.752 where: short stacking energy: -206.762 Base-Backbone interact. energy: -0.446 local terms energy: -246.800880 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -663.600460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.600460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.600460 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -188.014 Base-Backbone interact. energy: 0.556 local terms energy: -222.067816 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -39.071 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: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -488.373667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.373667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.373667 (E_RNA) where: Base-Base interactions energy: -287.558 where: short stacking energy: -145.397 Base-Backbone interact. energy: 1.578 local terms energy: -202.393951 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -64.887 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -439.968190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.968190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.968190 (E_RNA) where: Base-Base interactions energy: -238.359 where: short stacking energy: -141.191 Base-Backbone interact. energy: 0.037 local terms energy: -201.646174 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -312.731119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.731119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.731119 (E_RNA) where: Base-Base interactions energy: -137.215 where: short stacking energy: -83.699 Base-Backbone interact. energy: 2.838 local terms energy: -178.354141 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: 4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1048.000948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.000948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.000948 (E_RNA) where: Base-Base interactions energy: -715.506 where: short stacking energy: -322.559 Base-Backbone interact. energy: 1.555 local terms energy: -334.049923 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -63.720 flat angles C4'-P-C4' energy: -63.793 flat angles P-C4'-P energy: -54.274 tors. eta vs tors. theta energy: -92.877 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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -969.215263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.215263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.215263 (E_RNA) where: Base-Base interactions energy: -678.466 where: short stacking energy: -279.356 Base-Backbone interact. energy: -0.771 local terms energy: -289.979111 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -69.923 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -69.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -921.996624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.996624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.996624 (E_RNA) where: Base-Base interactions energy: -627.006 where: short stacking energy: -272.669 Base-Backbone interact. energy: 0.856 local terms energy: -295.847418 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -67.484 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -70.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -842.251764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.251764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.251764 (E_RNA) where: Base-Base interactions energy: -571.727 where: short stacking energy: -236.979 Base-Backbone interact. energy: -1.616 local terms energy: -268.909691 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -735.868556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.868556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.868556 (E_RNA) where: Base-Base interactions energy: -476.797 where: short stacking energy: -214.585 Base-Backbone interact. energy: 0.281 local terms energy: -259.351601 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -680.923852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.923852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.923852 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -185.324 Base-Backbone interact. energy: 0.770 local terms energy: -252.002527 where: bonds (distance) C4'-P energy: -63.539 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -636.064370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.064370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.064370 (E_RNA) where: Base-Base interactions energy: -423.309 where: short stacking energy: -184.845 Base-Backbone interact. energy: -0.199 local terms energy: -212.556410 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -36.931 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -519.651756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.651756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.651756 (E_RNA) where: Base-Base interactions energy: -319.997 where: short stacking energy: -175.293 Base-Backbone interact. energy: -0.075 local terms energy: -199.579786 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -428.287818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.287818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.287818 (E_RNA) where: Base-Base interactions energy: -248.732 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.510 local terms energy: -179.046182 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -19.411 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -330.529096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.529096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.529096 (E_RNA) where: Base-Base interactions energy: -172.433 where: short stacking energy: -109.101 Base-Backbone interact. energy: -0.566 local terms energy: -157.529943 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: 1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1046.769415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.769415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.769415 (E_RNA) where: Base-Base interactions energy: -731.155 where: short stacking energy: -327.193 Base-Backbone interact. energy: -2.477 local terms energy: -313.137352 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -66.443 flat angles P-C4'-P energy: -49.707 tors. eta vs tors. theta energy: -88.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -951.920429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.920429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.920429 (E_RNA) where: Base-Base interactions energy: -655.594 where: short stacking energy: -278.901 Base-Backbone interact. energy: -1.356 local terms energy: -294.970652 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -70.555 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -933.919203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.919203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.919203 (E_RNA) where: Base-Base interactions energy: -631.158 where: short stacking energy: -274.657 Base-Backbone interact. energy: 2.384 local terms energy: -305.144913 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -67.297 flat angles P-C4'-P energy: -49.834 tors. eta vs tors. theta energy: -73.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -846.634457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.634457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.634457 (E_RNA) where: Base-Base interactions energy: -582.913 where: short stacking energy: -225.273 Base-Backbone interact. energy: 2.501 local terms energy: -266.222576 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -45.042 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -749.381729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.381729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.381729 (E_RNA) where: Base-Base interactions energy: -481.755 where: short stacking energy: -228.680 Base-Backbone interact. energy: -2.461 local terms energy: -265.166027 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -63.577 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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -678.235516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.235516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.235516 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -225.350 Base-Backbone interact. energy: -1.333 local terms energy: -237.670376 where: bonds (distance) C4'-P energy: -57.697 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -614.186034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.186034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.186034 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -196.009 Base-Backbone interact. energy: -1.035 local terms energy: -199.401861 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -40.838 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: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -485.548266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.548266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.548266 (E_RNA) where: Base-Base interactions energy: -281.766 where: short stacking energy: -147.903 Base-Backbone interact. energy: 0.149 local terms energy: -203.931038 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -423.038353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.038353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.038353 (E_RNA) where: Base-Base interactions energy: -218.417 where: short stacking energy: -124.100 Base-Backbone interact. energy: 0.943 local terms energy: -205.564679 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -297.159695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.159695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.159695 (E_RNA) where: Base-Base interactions energy: -145.598 where: short stacking energy: -79.821 Base-Backbone interact. energy: 0.360 local terms energy: -151.922040 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1038.552468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.552468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.552468 (E_RNA) where: Base-Base interactions energy: -719.953 where: short stacking energy: -328.452 Base-Backbone interact. energy: -3.387 local terms energy: -315.212361 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -64.528 flat angles P-C4'-P energy: -46.577 tors. eta vs tors. theta energy: -88.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -925.735295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.735295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.735295 (E_RNA) where: Base-Base interactions energy: -623.598 where: short stacking energy: -271.972 Base-Backbone interact. energy: -2.792 local terms energy: -299.345392 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -54.032 tors. eta vs tors. theta energy: -71.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -933.210602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.210602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.210602 (E_RNA) where: Base-Base interactions energy: -683.066 where: short stacking energy: -273.510 Base-Backbone interact. energy: -0.255 local terms energy: -249.889434 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -63.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -860.056035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.056035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.056035 (E_RNA) where: Base-Base interactions energy: -589.571 where: short stacking energy: -247.741 Base-Backbone interact. energy: -1.837 local terms energy: -268.648027 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -64.798 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -63.235 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -760.834866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.834866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.834866 (E_RNA) where: Base-Base interactions energy: -483.060 where: short stacking energy: -224.551 Base-Backbone interact. energy: 3.095 local terms energy: -280.870232 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -61.557 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -68.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -681.360860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.360860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.360860 (E_RNA) where: Base-Base interactions energy: -443.373 where: short stacking energy: -191.135 Base-Backbone interact. energy: 0.704 local terms energy: -238.691946 where: bonds (distance) C4'-P energy: -56.063 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -617.778258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.778258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.778258 (E_RNA) where: Base-Base interactions energy: -395.939 where: short stacking energy: -175.551 Base-Backbone interact. energy: -1.636 local terms energy: -220.203450 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -60.402 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -456.137534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.137534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.137534 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -138.034 Base-Backbone interact. energy: -0.997 local terms energy: -208.708632 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -62.917 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -20.120 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: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -462.080834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.080834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.080834 (E_RNA) where: Base-Base interactions energy: -263.781 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.341 local terms energy: -197.957969 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -14.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -267.580217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.580217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.580217 (E_RNA) where: Base-Base interactions energy: -81.510 where: short stacking energy: -70.972 Base-Backbone interact. energy: -0.433 local terms energy: -185.636375 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -32.089 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: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1028.224215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.224215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.224215 (E_RNA) where: Base-Base interactions energy: -714.062 where: short stacking energy: -315.587 Base-Backbone interact. energy: -1.562 local terms energy: -312.600181 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -62.087 flat angles C4'-P-C4' energy: -60.985 flat angles P-C4'-P energy: -48.786 tors. eta vs tors. theta energy: -84.973 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: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -943.019167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.019167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.019167 (E_RNA) where: Base-Base interactions energy: -644.429 where: short stacking energy: -286.579 Base-Backbone interact. energy: 0.495 local terms energy: -299.085175 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -66.335 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -70.212 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: 90 Temperature: 1.000000 Total energy: -954.080679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.080679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.080679 (E_RNA) where: Base-Base interactions energy: -685.607 where: short stacking energy: -291.573 Base-Backbone interact. energy: 0.871 local terms energy: -269.344546 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -62.531 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -72.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -873.275334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.275334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.275334 (E_RNA) where: Base-Base interactions energy: -591.293 where: short stacking energy: -237.995 Base-Backbone interact. energy: -1.719 local terms energy: -280.264142 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -65.739 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: 90 Temperature: 1.100000 Total energy: -734.323054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.323054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.323054 (E_RNA) where: Base-Base interactions energy: -461.183 where: short stacking energy: -210.503 Base-Backbone interact. energy: -2.160 local terms energy: -270.979724 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -56.891 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -699.331095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.331095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.331095 (E_RNA) where: Base-Base interactions energy: -456.743 where: short stacking energy: -198.616 Base-Backbone interact. energy: -2.689 local terms energy: -239.899494 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -61.391 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -634.349751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.349751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.349751 (E_RNA) where: Base-Base interactions energy: -417.897 where: short stacking energy: -184.504 Base-Backbone interact. energy: -0.845 local terms energy: -215.608256 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -460.705782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.705782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.705782 (E_RNA) where: Base-Base interactions energy: -243.511 where: short stacking energy: -136.716 Base-Backbone interact. energy: 2.483 local terms energy: -219.677791 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -62.531 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -473.304676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.304676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.304676 (E_RNA) where: Base-Base interactions energy: -278.283 where: short stacking energy: -123.582 Base-Backbone interact. energy: -1.740 local terms energy: -193.281259 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -263.661561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.661561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.661561 (E_RNA) where: Base-Base interactions energy: -95.393 where: short stacking energy: -85.367 Base-Backbone interact. energy: 0.126 local terms energy: -168.395125 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: 0.596 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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1019.769485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.769485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.769485 (E_RNA) where: Base-Base interactions energy: -698.485 where: short stacking energy: -315.464 Base-Backbone interact. energy: -2.352 local terms energy: -318.932899 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -48.349 tors. eta vs tors. theta energy: -94.366 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -978.895032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.895032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.895032 (E_RNA) where: Base-Base interactions energy: -676.846 where: short stacking energy: -277.798 Base-Backbone interact. energy: -0.463 local terms energy: -301.586734 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -61.169 flat angles C4'-P-C4' energy: -68.798 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -74.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -925.535650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.535650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.535650 (E_RNA) where: Base-Base interactions energy: -625.803 where: short stacking energy: -296.076 Base-Backbone interact. energy: -2.263 local terms energy: -297.469238 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -64.229 flat angles C4'-P-C4' energy: -63.197 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -77.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -864.746555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.746555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.746555 (E_RNA) where: Base-Base interactions energy: -576.207 where: short stacking energy: -239.477 Base-Backbone interact. energy: 0.443 local terms energy: -288.982456 where: bonds (distance) C4'-P energy: -58.344 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -67.801 flat angles P-C4'-P energy: -45.063 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -739.861340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.861340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.861340 (E_RNA) where: Base-Base interactions energy: -477.458 where: short stacking energy: -228.665 Base-Backbone interact. energy: -1.723 local terms energy: -260.680726 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -663.469785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.469785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.469785 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.884 local terms energy: -247.509088 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -621.873565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.873565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.873565 (E_RNA) where: Base-Base interactions energy: -394.510 where: short stacking energy: -183.666 Base-Backbone interact. energy: -1.450 local terms energy: -225.913772 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -32.663 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: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -514.845795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.845795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.845795 (E_RNA) where: Base-Base interactions energy: -302.689 where: short stacking energy: -149.024 Base-Backbone interact. energy: -1.188 local terms energy: -210.968602 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -31.058 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: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -410.448663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.448663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.448663 (E_RNA) where: Base-Base interactions energy: -230.260 where: short stacking energy: -122.828 Base-Backbone interact. energy: 1.998 local terms energy: -182.186596 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -254.191987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.191987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.191987 (E_RNA) where: Base-Base interactions energy: -78.410 where: short stacking energy: -75.862 Base-Backbone interact. energy: 0.006 local terms energy: -175.788110 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -21.333 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: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1004.809998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.809998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.809998 (E_RNA) where: Base-Base interactions energy: -696.576 where: short stacking energy: -289.408 Base-Backbone interact. energy: -0.597 local terms energy: -307.636653 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -65.884 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -75.360 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -986.959248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.959248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.959248 (E_RNA) where: Base-Base interactions energy: -663.539 where: short stacking energy: -302.134 Base-Backbone interact. energy: -1.326 local terms energy: -322.094183 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -49.414 tors. eta vs tors. theta energy: -87.540 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: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -961.197304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.197304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.197304 (E_RNA) where: Base-Base interactions energy: -644.472 where: short stacking energy: -280.338 Base-Backbone interact. energy: -0.193 local terms energy: -316.532398 where: bonds (distance) C4'-P energy: -61.668 bonds (distance) P-C4' energy: -65.822 flat angles C4'-P-C4' energy: -63.659 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -81.828 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: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -857.738859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.738859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.738859 (E_RNA) where: Base-Base interactions energy: -588.334 where: short stacking energy: -239.548 Base-Backbone interact. energy: -2.734 local terms energy: -266.670402 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -733.891646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.891646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.891646 (E_RNA) where: Base-Base interactions energy: -476.580 where: short stacking energy: -221.005 Base-Backbone interact. energy: -0.551 local terms energy: -256.760929 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -676.369965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.369965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.369965 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -183.187 Base-Backbone interact. energy: -0.496 local terms energy: -236.610287 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -56.444 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -36.404 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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -613.297119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.297119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.297119 (E_RNA) where: Base-Base interactions energy: -388.980 where: short stacking energy: -186.031 Base-Backbone interact. energy: -0.780 local terms energy: -223.537235 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -543.765649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.765649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.765649 (E_RNA) where: Base-Base interactions energy: -324.578 where: short stacking energy: -148.405 Base-Backbone interact. energy: 0.247 local terms energy: -219.435263 where: bonds (distance) C4'-P energy: -58.517 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -394.595354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.595354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.595354 (E_RNA) where: Base-Base interactions energy: -213.626 where: short stacking energy: -118.259 Base-Backbone interact. energy: 0.235 local terms energy: -181.204223 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -12.843 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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -280.574320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.574320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.574320 (E_RNA) where: Base-Base interactions energy: -112.430 where: short stacking energy: -71.542 Base-Backbone interact. energy: 0.070 local terms energy: -168.214188 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: 10.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1006.091111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.091111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.091111 (E_RNA) where: Base-Base interactions energy: -705.467 where: short stacking energy: -295.464 Base-Backbone interact. energy: -1.857 local terms energy: -298.767112 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -61.973 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -75.884 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -974.966841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.966841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.966841 (E_RNA) where: Base-Base interactions energy: -657.540 where: short stacking energy: -291.571 Base-Backbone interact. energy: -1.865 local terms energy: -315.561726 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -87.153 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: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -983.021003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.021003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.021003 (E_RNA) where: Base-Base interactions energy: -660.177 where: short stacking energy: -299.488 Base-Backbone interact. energy: -0.105 local terms energy: -322.738903 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -61.434 flat angles C4'-P-C4' energy: -71.542 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -88.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -858.048752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.048752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.048752 (E_RNA) where: Base-Base interactions energy: -584.579 where: short stacking energy: -249.019 Base-Backbone interact. energy: -1.394 local terms energy: -272.075975 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -761.478078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.478078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.478078 (E_RNA) where: Base-Base interactions energy: -496.209 where: short stacking energy: -242.753 Base-Backbone interact. energy: -0.815 local terms energy: -264.454143 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -73.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -646.259126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.259126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.259126 (E_RNA) where: Base-Base interactions energy: -413.742 where: short stacking energy: -184.786 Base-Backbone interact. energy: -0.602 local terms energy: -231.914886 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -609.641034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.641034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.641034 (E_RNA) where: Base-Base interactions energy: -398.108 where: short stacking energy: -174.882 Base-Backbone interact. energy: -0.957 local terms energy: -210.575293 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -29.466 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: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -554.037831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.037831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.037831 (E_RNA) where: Base-Base interactions energy: -347.161 where: short stacking energy: -156.730 Base-Backbone interact. energy: -1.990 local terms energy: -204.887230 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -434.983536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.983536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.983536 (E_RNA) where: Base-Base interactions energy: -244.335 where: short stacking energy: -134.940 Base-Backbone interact. energy: 1.072 local terms energy: -191.720243 where: bonds (distance) C4'-P energy: -54.189 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -12.355 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -304.107750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.107750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.107750 (E_RNA) where: Base-Base interactions energy: -135.632 where: short stacking energy: -84.959 Base-Backbone interact. energy: -1.004 local terms energy: -167.471857 where: bonds (distance) C4'-P energy: -59.613 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1006.174241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.174241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.174241 (E_RNA) where: Base-Base interactions energy: -696.871 where: short stacking energy: -281.182 Base-Backbone interact. energy: -0.874 local terms energy: -308.429418 where: bonds (distance) C4'-P energy: -64.084 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -70.745 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -76.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -990.997562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.997562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.997562 (E_RNA) where: Base-Base interactions energy: -669.966 where: short stacking energy: -301.529 Base-Backbone interact. energy: -2.723 local terms energy: -318.308715 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -66.585 flat angles C4'-P-C4' energy: -66.727 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -83.595 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: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -987.901302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.901302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.901302 (E_RNA) where: Base-Base interactions energy: -677.363 where: short stacking energy: -307.510 Base-Backbone interact. energy: -1.807 local terms energy: -308.731098 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -65.133 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -87.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -855.461251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.461251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.461251 (E_RNA) where: Base-Base interactions energy: -589.804 where: short stacking energy: -252.454 Base-Backbone interact. energy: 3.250 local terms energy: -268.906885 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -62.946 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -760.201082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.201082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.201082 (E_RNA) where: Base-Base interactions energy: -501.436 where: short stacking energy: -237.864 Base-Backbone interact. energy: -1.532 local terms energy: -257.232393 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -641.342910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.342910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.342910 (E_RNA) where: Base-Base interactions energy: -408.050 where: short stacking energy: -185.561 Base-Backbone interact. energy: -2.509 local terms energy: -230.783727 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -61.075 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -518.123996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.123996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.123996 (E_RNA) where: Base-Base interactions energy: -296.351 where: short stacking energy: -145.317 Base-Backbone interact. energy: -0.640 local terms energy: -221.132316 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -62.790 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -28.630 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: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -562.934949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.934949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.934949 (E_RNA) where: Base-Base interactions energy: -345.614 where: short stacking energy: -147.299 Base-Backbone interact. energy: 0.307 local terms energy: -217.627922 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -24.809 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: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -422.726076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.726076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.726076 (E_RNA) where: Base-Base interactions energy: -232.069 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.636 local terms energy: -190.021184 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -277.944606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.944606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.944606 (E_RNA) where: Base-Base interactions energy: -125.809 where: short stacking energy: -81.454 Base-Backbone interact. energy: 0.012 local terms energy: -152.147157 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: 7.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1011.182593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.182593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.182593 (E_RNA) where: Base-Base interactions energy: -709.305 where: short stacking energy: -296.510 Base-Backbone interact. energy: -3.558 local terms energy: -298.319457 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -70.832 flat angles P-C4'-P energy: -52.822 tors. eta vs tors. theta energy: -81.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1001.350307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.350307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.350307 (E_RNA) where: Base-Base interactions energy: -693.619 where: short stacking energy: -302.024 Base-Backbone interact. energy: -1.967 local terms energy: -305.764041 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -67.830 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -83.313 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: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -972.256904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.256904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.256904 (E_RNA) where: Base-Base interactions energy: -651.321 where: short stacking energy: -283.955 Base-Backbone interact. energy: -0.730 local terms energy: -320.206099 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -70.438 flat angles C4'-P-C4' energy: -62.412 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -89.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -840.969673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.969673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.969673 (E_RNA) where: Base-Base interactions energy: -588.706 where: short stacking energy: -250.090 Base-Backbone interact. energy: 0.177 local terms energy: -252.440603 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -61.420 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -780.979010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.979010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.979010 (E_RNA) where: Base-Base interactions energy: -523.647 where: short stacking energy: -226.250 Base-Backbone interact. energy: 0.868 local terms energy: -258.199761 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -58.275 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: 95 Temperature: 1.150000 Total energy: -606.423351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.423351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.423351 (E_RNA) where: Base-Base interactions energy: -375.372 where: short stacking energy: -176.981 Base-Backbone interact. energy: -0.024 local terms energy: -231.027548 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -530.518236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.518236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.518236 (E_RNA) where: Base-Base interactions energy: -307.783 where: short stacking energy: -147.234 Base-Backbone interact. energy: 0.441 local terms energy: -223.176893 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -448.207415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.207415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.207415 (E_RNA) where: Base-Base interactions energy: -245.845 where: short stacking energy: -116.693 Base-Backbone interact. energy: -3.202 local terms energy: -199.160590 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -451.007883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.007883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.007883 (E_RNA) where: Base-Base interactions energy: -260.881 where: short stacking energy: -126.671 Base-Backbone interact. energy: -0.110 local terms energy: -190.016670 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -264.473610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.473610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.473610 (E_RNA) where: Base-Base interactions energy: -93.001 where: short stacking energy: -88.857 Base-Backbone interact. energy: -1.273 local terms energy: -170.199107 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -22.202 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: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1017.044849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.044849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.044849 (E_RNA) where: Base-Base interactions energy: -702.643 where: short stacking energy: -292.157 Base-Backbone interact. energy: -2.593 local terms energy: -311.808028 where: bonds (distance) C4'-P energy: -61.022 bonds (distance) P-C4' energy: -65.922 flat angles C4'-P-C4' energy: -65.253 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -77.297 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -992.220085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.220085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.220085 (E_RNA) where: Base-Base interactions energy: -678.601 where: short stacking energy: -288.702 Base-Backbone interact. energy: -0.095 local terms energy: -313.523851 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -66.867 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -84.432 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -969.401909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.401909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.401909 (E_RNA) where: Base-Base interactions energy: -646.871 where: short stacking energy: -291.028 Base-Backbone interact. energy: -0.810 local terms energy: -321.720994 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -68.382 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -85.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -852.386096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.386096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.386096 (E_RNA) where: Base-Base interactions energy: -575.789 where: short stacking energy: -230.525 Base-Backbone interact. energy: 0.315 local terms energy: -276.911329 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -70.019 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -781.151887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.151887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.151887 (E_RNA) where: Base-Base interactions energy: -531.736 where: short stacking energy: -250.143 Base-Backbone interact. energy: -1.115 local terms energy: -248.300745 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -65.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -618.932301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.932301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.932301 (E_RNA) where: Base-Base interactions energy: -377.101 where: short stacking energy: -190.617 Base-Backbone interact. energy: -2.401 local terms energy: -239.430939 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -522.826278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.826278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.826278 (E_RNA) where: Base-Base interactions energy: -306.481 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.162 local terms energy: -216.183378 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -441.018051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.018051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.018051 (E_RNA) where: Base-Base interactions energy: -237.344 where: short stacking energy: -142.600 Base-Backbone interact. energy: 0.723 local terms energy: -204.396710 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -61.697 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -405.727105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.727105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.727105 (E_RNA) where: Base-Base interactions energy: -221.228 where: short stacking energy: -112.076 Base-Backbone interact. energy: -0.848 local terms energy: -183.650818 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -9.547 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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -253.525583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.525583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.525583 (E_RNA) where: Base-Base interactions energy: -85.692 where: short stacking energy: -76.720 Base-Backbone interact. energy: -0.563 local terms energy: -167.270264 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: 7.745 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: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1004.695541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.695541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.695541 (E_RNA) where: Base-Base interactions energy: -707.239 where: short stacking energy: -289.334 Base-Backbone interact. energy: -1.838 local terms energy: -295.618116 where: bonds (distance) C4'-P energy: -59.098 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -78.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -965.029639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.029639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.029639 (E_RNA) where: Base-Base interactions energy: -644.239 where: short stacking energy: -291.644 Base-Backbone interact. energy: -0.231 local terms energy: -320.560024 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -64.999 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -91.619 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: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -981.535694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.535694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.535694 (E_RNA) where: Base-Base interactions energy: -673.043 where: short stacking energy: -311.890 Base-Backbone interact. energy: -1.165 local terms energy: -307.327321 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -65.001 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -88.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -845.949982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.949982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.949982 (E_RNA) where: Base-Base interactions energy: -583.005 where: short stacking energy: -234.662 Base-Backbone interact. energy: 2.180 local terms energy: -265.125179 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -56.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -748.958049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.958049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.958049 (E_RNA) where: Base-Base interactions energy: -500.867 where: short stacking energy: -235.710 Base-Backbone interact. energy: 0.199 local terms energy: -248.290526 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -657.932938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.932938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.932938 (E_RNA) where: Base-Base interactions energy: -421.140 where: short stacking energy: -169.674 Base-Backbone interact. energy: 1.461 local terms energy: -238.254217 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -31.950 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: 97 Temperature: 1.200000 Total energy: -530.039641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.039641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.039641 (E_RNA) where: Base-Base interactions energy: -320.659 where: short stacking energy: -158.698 Base-Backbone interact. energy: -1.628 local terms energy: -207.752411 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -65.350 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -500.523958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.523958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.523958 (E_RNA) where: Base-Base interactions energy: -296.105 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.616 local terms energy: -203.802480 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -31.563 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: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -400.078875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.078875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.078875 (E_RNA) where: Base-Base interactions energy: -195.881 where: short stacking energy: -107.892 Base-Backbone interact. energy: 0.233 local terms energy: -204.431168 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -256.159236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.159236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.159236 (E_RNA) where: Base-Base interactions energy: -92.857 where: short stacking energy: -86.637 Base-Backbone interact. energy: 3.047 local terms energy: -166.349326 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: 3.224 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: 98 Temperature: 0.900000 Total energy: -1006.624812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.624812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.624812 (E_RNA) where: Base-Base interactions energy: -697.501 where: short stacking energy: -275.342 Base-Backbone interact. energy: -0.916 local terms energy: -308.208400 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -79.007 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -980.863533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.863533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.863533 (E_RNA) where: Base-Base interactions energy: -654.184 where: short stacking energy: -294.125 Base-Backbone interact. energy: -1.581 local terms energy: -325.098787 where: bonds (distance) C4'-P energy: -63.415 bonds (distance) P-C4' energy: -63.349 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -47.472 tors. eta vs tors. theta energy: -86.862 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: 98 Temperature: 1.000000 Total energy: -1004.043442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.043442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.043442 (E_RNA) where: Base-Base interactions energy: -684.288 where: short stacking energy: -302.041 Base-Backbone interact. energy: -0.664 local terms energy: -319.090615 where: bonds (distance) C4'-P energy: -66.408 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -51.035 tors. eta vs tors. theta energy: -81.485 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: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -839.977378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.977378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.977378 (E_RNA) where: Base-Base interactions energy: -563.653 where: short stacking energy: -233.122 Base-Backbone interact. energy: -1.812 local terms energy: -274.511558 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -63.034 flat angles P-C4'-P energy: -50.790 tors. eta vs tors. theta energy: -55.137 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -740.475658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.475658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.475658 (E_RNA) where: Base-Base interactions energy: -500.178 where: short stacking energy: -231.413 Base-Backbone interact. energy: -1.672 local terms energy: -238.626203 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -698.300063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.300063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.300063 (E_RNA) where: Base-Base interactions energy: -444.002 where: short stacking energy: -194.516 Base-Backbone interact. energy: -3.401 local terms energy: -250.896831 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -50.093 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: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -512.894251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.894251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.894251 (E_RNA) where: Base-Base interactions energy: -316.819 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.586 local terms energy: -195.489098 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -59.644 flat angles P-C4'-P energy: -31.254 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: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -525.809737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.809737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.809737 (E_RNA) where: Base-Base interactions energy: -298.215 where: short stacking energy: -153.932 Base-Backbone interact. energy: -2.466 local terms energy: -225.129354 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -65.695 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -420.619955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.619955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.619955 (E_RNA) where: Base-Base interactions energy: -250.828 where: short stacking energy: -131.853 Base-Backbone interact. energy: -1.448 local terms energy: -168.344715 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -21.912 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -275.220867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.220867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.220867 (E_RNA) where: Base-Base interactions energy: -120.460 where: short stacking energy: -87.155 Base-Backbone interact. energy: -0.717 local terms energy: -154.044313 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -31.315 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: 99 Temperature: 0.900000 Total energy: -998.055685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.055685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.055685 (E_RNA) where: Base-Base interactions energy: -693.216 where: short stacking energy: -291.842 Base-Backbone interact. energy: 0.910 local terms energy: -305.749854 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -68.397 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -76.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1031.063257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.063257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.063257 (E_RNA) where: Base-Base interactions energy: -697.458 where: short stacking energy: -322.314 Base-Backbone interact. energy: -2.103 local terms energy: -331.501771 where: bonds (distance) C4'-P energy: -60.615 bonds (distance) P-C4' energy: -63.879 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -46.928 tors. eta vs tors. theta energy: -92.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -938.757792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.757792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.757792 (E_RNA) where: Base-Base interactions energy: -642.025 where: short stacking energy: -284.817 Base-Backbone interact. energy: 3.833 local terms energy: -300.565723 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -74.435 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: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -821.232331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.232331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.232331 (E_RNA) where: Base-Base interactions energy: -575.944 where: short stacking energy: -227.349 Base-Backbone interact. energy: -2.222 local terms energy: -243.066052 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -716.715653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.715653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.715653 (E_RNA) where: Base-Base interactions energy: -477.791 where: short stacking energy: -200.139 Base-Backbone interact. energy: -1.911 local terms energy: -237.013777 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -37.643 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: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -685.342436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.342436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.342436 (E_RNA) where: Base-Base interactions energy: -428.913 where: short stacking energy: -208.261 Base-Backbone interact. energy: -1.934 local terms energy: -254.495705 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -526.201723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.201723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.201723 (E_RNA) where: Base-Base interactions energy: -330.368 where: short stacking energy: -170.041 Base-Backbone interact. energy: -1.033 local terms energy: -194.800646 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -538.615133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.615133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.615133 (E_RNA) where: Base-Base interactions energy: -311.575 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.957 local terms energy: -226.082998 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -409.654715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.654715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.654715 (E_RNA) where: Base-Base interactions energy: -218.749 where: short stacking energy: -115.419 Base-Backbone interact. energy: -0.242 local terms energy: -190.664219 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -252.969281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.969281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.969281 (E_RNA) where: Base-Base interactions energy: -89.101 where: short stacking energy: -85.990 Base-Backbone interact. energy: 0.719 local terms energy: -164.586853 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -58.040 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1062.074110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.074110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.074110 (E_RNA) where: Base-Base interactions energy: -726.060 where: short stacking energy: -328.375 Base-Backbone interact. energy: -1.007 local terms energy: -335.007155 where: bonds (distance) C4'-P energy: -58.465 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -49.466 tors. eta vs tors. theta energy: -95.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -977.097643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.097643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.097643 (E_RNA) where: Base-Base interactions energy: -685.529 where: short stacking energy: -279.615 Base-Backbone interact. energy: -0.854 local terms energy: -290.714673 where: bonds (distance) C4'-P energy: -57.809 bonds (distance) P-C4' energy: -55.545 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -73.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -921.981175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.981175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.981175 (E_RNA) where: Base-Base interactions energy: -598.620 where: short stacking energy: -270.749 Base-Backbone interact. energy: 1.199 local terms energy: -324.559892 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -63.802 flat angles C4'-P-C4' energy: -67.206 flat angles P-C4'-P energy: -53.426 tors. eta vs tors. theta energy: -77.609 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: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -796.423863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.423863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.423863 (E_RNA) where: Base-Base interactions energy: -541.758 where: short stacking energy: -207.816 Base-Backbone interact. energy: 0.531 local terms energy: -255.197068 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -57.530 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: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -734.434520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.434520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.434520 (E_RNA) where: Base-Base interactions energy: -489.556 where: short stacking energy: -225.085 Base-Backbone interact. energy: -1.153 local terms energy: -243.725391 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -731.705394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.705394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.705394 (E_RNA) where: Base-Base interactions energy: -481.117 where: short stacking energy: -200.581 Base-Backbone interact. energy: -0.113 local terms energy: -250.475586 where: bonds (distance) C4'-P energy: -55.230 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -53.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -551.806752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.806752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.806752 (E_RNA) where: Base-Base interactions energy: -338.119 where: short stacking energy: -163.552 Base-Backbone interact. energy: -1.004 local terms energy: -212.683908 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -529.826882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.826882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.826882 (E_RNA) where: Base-Base interactions energy: -321.917 where: short stacking energy: -168.924 Base-Backbone interact. energy: -1.138 local terms energy: -206.771632 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -30.021 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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -429.251345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.251345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.251345 (E_RNA) where: Base-Base interactions energy: -266.286 where: short stacking energy: -115.981 Base-Backbone interact. energy: 2.143 local terms energy: -165.108444 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -16.597 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -247.941795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.941795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.941795 (E_RNA) where: Base-Base interactions energy: -86.845 where: short stacking energy: -72.293 Base-Backbone interact. energy: 0.625 local terms energy: -161.721085 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: 4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1070.061986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.061986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.061986 (E_RNA) where: Base-Base interactions energy: -735.165 where: short stacking energy: -340.497 Base-Backbone interact. energy: -0.717 local terms energy: -334.179671 where: bonds (distance) C4'-P energy: -59.265 bonds (distance) P-C4' energy: -63.101 flat angles C4'-P-C4' energy: -67.310 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -99.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -983.279169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.279169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.279169 (E_RNA) where: Base-Base interactions energy: -688.012 where: short stacking energy: -286.689 Base-Backbone interact. energy: -0.411 local terms energy: -294.855906 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -68.694 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -74.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -899.194288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.194288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.194288 (E_RNA) where: Base-Base interactions energy: -609.331 where: short stacking energy: -255.608 Base-Backbone interact. energy: -1.133 local terms energy: -288.730125 where: bonds (distance) C4'-P energy: -62.956 bonds (distance) P-C4' energy: -61.706 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -67.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -798.450390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.450390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.450390 (E_RNA) where: Base-Base interactions energy: -526.316 where: short stacking energy: -212.430 Base-Backbone interact. energy: -0.741 local terms energy: -271.393555 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -53.285 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: 101 Temperature: 1.100000 Total energy: -732.418582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.418582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.418582 (E_RNA) where: Base-Base interactions energy: -488.477 where: short stacking energy: -209.363 Base-Backbone interact. energy: -0.819 local terms energy: -243.123296 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -41.920 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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -756.599851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.599851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.599851 (E_RNA) where: Base-Base interactions energy: -495.416 where: short stacking energy: -221.463 Base-Backbone interact. energy: -3.099 local terms energy: -258.084666 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -618.575523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.575523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.575523 (E_RNA) where: Base-Base interactions energy: -386.892 where: short stacking energy: -190.611 Base-Backbone interact. energy: -0.262 local terms energy: -231.421668 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -430.085845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.085845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.085845 (E_RNA) where: Base-Base interactions energy: -268.661 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.839 local terms energy: -160.585631 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -471.713795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.713795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.713795 (E_RNA) where: Base-Base interactions energy: -271.508 where: short stacking energy: -117.602 Base-Backbone interact. energy: 0.737 local terms energy: -200.942751 where: bonds (distance) C4'-P energy: -57.988 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -256.164612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.164612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.164612 (E_RNA) where: Base-Base interactions energy: -89.046 where: short stacking energy: -76.174 Base-Backbone interact. energy: 0.403 local terms energy: -167.521331 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -994.970931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.970931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.970931 (E_RNA) where: Base-Base interactions energy: -699.970 where: short stacking energy: -283.435 Base-Backbone interact. energy: -0.863 local terms energy: -294.138398 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -46.316 tors. eta vs tors. theta energy: -84.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1042.440455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.440455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.440455 (E_RNA) where: Base-Base interactions energy: -716.878 where: short stacking energy: -327.710 Base-Backbone interact. energy: -2.005 local terms energy: -323.557654 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -67.644 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -96.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -898.126976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.126976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.126976 (E_RNA) where: Base-Base interactions energy: -603.152 where: short stacking energy: -277.195 Base-Backbone interact. energy: -1.153 local terms energy: -293.821406 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -68.237 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -74.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -784.489827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.489827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.489827 (E_RNA) where: Base-Base interactions energy: -517.440 where: short stacking energy: -217.951 Base-Backbone interact. energy: -1.145 local terms energy: -265.904335 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -831.136014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.136014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.136014 (E_RNA) where: Base-Base interactions energy: -546.374 where: short stacking energy: -234.691 Base-Backbone interact. energy: -1.901 local terms energy: -282.860506 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -62.912 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -70.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -685.915207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.915207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.915207 (E_RNA) where: Base-Base interactions energy: -444.242 where: short stacking energy: -194.110 Base-Backbone interact. energy: -1.164 local terms energy: -240.509500 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -38.921 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -615.736315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.736315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.736315 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -172.747 Base-Backbone interact. energy: -1.756 local terms energy: -234.622358 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -44.507 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: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -457.956155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.956155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.956155 (E_RNA) where: Base-Base interactions energy: -265.445 where: short stacking energy: -116.449 Base-Backbone interact. energy: -2.126 local terms energy: -190.385295 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -496.007471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.007471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.007471 (E_RNA) where: Base-Base interactions energy: -301.280 where: short stacking energy: -149.046 Base-Backbone interact. energy: -2.110 local terms energy: -192.617675 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -252.796659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.796659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.796659 (E_RNA) where: Base-Base interactions energy: -81.949 where: short stacking energy: -70.633 Base-Backbone interact. energy: 0.883 local terms energy: -171.730616 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: 13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -997.453937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.453937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.453937 (E_RNA) where: Base-Base interactions energy: -714.362 where: short stacking energy: -287.120 Base-Backbone interact. energy: -1.792 local terms energy: -281.299507 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -73.799 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1026.247337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.247337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.247337 (E_RNA) where: Base-Base interactions energy: -696.723 where: short stacking energy: -300.298 Base-Backbone interact. energy: -2.001 local terms energy: -327.522459 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -64.846 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -91.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -939.494063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.494063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.494063 (E_RNA) where: Base-Base interactions energy: -629.916 where: short stacking energy: -275.760 Base-Backbone interact. energy: -1.422 local terms energy: -308.155862 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -65.151 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -73.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -790.333436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.333436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.333436 (E_RNA) where: Base-Base interactions energy: -548.453 where: short stacking energy: -212.269 Base-Backbone interact. energy: -2.027 local terms energy: -239.853472 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -746.879235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.879235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.879235 (E_RNA) where: Base-Base interactions energy: -489.653 where: short stacking energy: -233.682 Base-Backbone interact. energy: -2.015 local terms energy: -255.210273 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -67.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -673.629293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.629293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.629293 (E_RNA) where: Base-Base interactions energy: -444.321 where: short stacking energy: -202.073 Base-Backbone interact. energy: -1.462 local terms energy: -227.846034 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -526.990961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.990961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.990961 (E_RNA) where: Base-Base interactions energy: -307.238 where: short stacking energy: -156.433 Base-Backbone interact. energy: 2.251 local terms energy: -222.003958 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -30.703 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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -480.468208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.468208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.468208 (E_RNA) where: Base-Base interactions energy: -278.118 where: short stacking energy: -134.640 Base-Backbone interact. energy: -0.753 local terms energy: -201.597248 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -39.724 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -430.591485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.591485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.591485 (E_RNA) where: Base-Base interactions energy: -225.597 where: short stacking energy: -144.565 Base-Backbone interact. energy: -2.344 local terms energy: -202.650335 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -263.636912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.636912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.636912 (E_RNA) where: Base-Base interactions energy: -96.651 where: short stacking energy: -79.370 Base-Backbone interact. energy: -1.780 local terms energy: -165.206228 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: 2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1074.709904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.709904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.709904 (E_RNA) where: Base-Base interactions energy: -746.289 where: short stacking energy: -339.901 Base-Backbone interact. energy: -2.071 local terms energy: -326.350244 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -71.517 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -95.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -961.178414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.178414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.178414 (E_RNA) where: Base-Base interactions energy: -679.088 where: short stacking energy: -291.278 Base-Backbone interact. energy: -1.624 local terms energy: -280.466380 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -66.446 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -70.999 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -924.730117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.730117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.730117 (E_RNA) where: Base-Base interactions energy: -620.758 where: short stacking energy: -277.846 Base-Backbone interact. energy: -2.233 local terms energy: -301.739515 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -52.850 tors. eta vs tors. theta energy: -83.068 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -780.015508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.015508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.015508 (E_RNA) where: Base-Base interactions energy: -512.308 where: short stacking energy: -224.205 Base-Backbone interact. energy: -1.805 local terms energy: -265.902833 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -58.720 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -883.633969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.633969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.633969 (E_RNA) where: Base-Base interactions energy: -610.075 where: short stacking energy: -266.298 Base-Backbone interact. energy: 0.435 local terms energy: -273.994038 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -73.709 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: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -662.252691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.252691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.252691 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -193.510 Base-Backbone interact. energy: 1.235 local terms energy: -250.599567 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -63.067 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -42.660 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: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -552.385442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.385442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.385442 (E_RNA) where: Base-Base interactions energy: -343.462 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.920 local terms energy: -208.003063 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -39.551 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -503.776591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.776591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.776591 (E_RNA) where: Base-Base interactions energy: -304.244 where: short stacking energy: -151.935 Base-Backbone interact. energy: -1.167 local terms energy: -198.365440 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -432.087720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.087720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.087720 (E_RNA) where: Base-Base interactions energy: -236.358 where: short stacking energy: -104.726 Base-Backbone interact. energy: 2.234 local terms energy: -197.964010 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -251.910295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.910295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.910295 (E_RNA) where: Base-Base interactions energy: -92.368 where: short stacking energy: -87.347 Base-Backbone interact. energy: 0.429 local terms energy: -159.971205 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: 2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1057.203967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.203967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.203967 (E_RNA) where: Base-Base interactions energy: -723.353 where: short stacking energy: -329.932 Base-Backbone interact. energy: -0.858 local terms energy: -332.992565 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -67.423 flat angles C4'-P-C4' energy: -74.422 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -93.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -970.202684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.202684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.202684 (E_RNA) where: Base-Base interactions energy: -675.874 where: short stacking energy: -271.735 Base-Backbone interact. energy: -4.759 local terms energy: -289.570522 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -61.191 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -68.155 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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -944.119296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.119296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.119296 (E_RNA) where: Base-Base interactions energy: -653.087 where: short stacking energy: -294.152 Base-Backbone interact. energy: -1.110 local terms energy: -289.922236 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -85.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -946.817404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.817404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.817404 (E_RNA) where: Base-Base interactions energy: -642.411 where: short stacking energy: -264.865 Base-Backbone interact. energy: -2.115 local terms energy: -302.291478 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -80.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -747.269292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.269292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.269292 (E_RNA) where: Base-Base interactions energy: -503.645 where: short stacking energy: -221.487 Base-Backbone interact. energy: -1.167 local terms energy: -242.457266 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -633.019109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.019109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.019109 (E_RNA) where: Base-Base interactions energy: -401.643 where: short stacking energy: -185.098 Base-Backbone interact. energy: -0.871 local terms energy: -230.505094 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -60.414 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -38.140 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -588.710940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.710940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.710940 (E_RNA) where: Base-Base interactions energy: -368.297 where: short stacking energy: -170.523 Base-Backbone interact. energy: -1.581 local terms energy: -218.832868 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -524.510521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.510521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.510521 (E_RNA) where: Base-Base interactions energy: -318.918 where: short stacking energy: -151.981 Base-Backbone interact. energy: -1.497 local terms energy: -204.095449 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -455.031609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.031609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.031609 (E_RNA) where: Base-Base interactions energy: -268.569 where: short stacking energy: -123.896 Base-Backbone interact. energy: 1.097 local terms energy: -187.560024 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -269.865004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.865004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.865004 (E_RNA) where: Base-Base interactions energy: -96.633 where: short stacking energy: -79.521 Base-Backbone interact. energy: -0.712 local terms energy: -172.520488 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: 0.695 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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1055.140361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.140361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.140361 (E_RNA) where: Base-Base interactions energy: -724.291 where: short stacking energy: -332.536 Base-Backbone interact. energy: -3.976 local terms energy: -326.873061 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -57.148 flat angles C4'-P-C4' energy: -74.146 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -90.969 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: 106 Temperature: 0.950000 Total energy: -971.413590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.413590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.413590 (E_RNA) where: Base-Base interactions energy: -671.933 where: short stacking energy: -273.846 Base-Backbone interact. energy: -1.299 local terms energy: -298.181113 where: bonds (distance) C4'-P energy: -63.023 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -70.028 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -71.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -955.248227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.248227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.248227 (E_RNA) where: Base-Base interactions energy: -662.788 where: short stacking energy: -285.304 Base-Backbone interact. energy: -1.716 local terms energy: -290.744690 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -64.643 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -924.596636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.596636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.596636 (E_RNA) where: Base-Base interactions energy: -622.266 where: short stacking energy: -275.728 Base-Backbone interact. energy: -0.604 local terms energy: -301.726046 where: bonds (distance) C4'-P energy: -66.541 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -63.406 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -71.291 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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -754.526258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.526258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.526258 (E_RNA) where: Base-Base interactions energy: -507.392 where: short stacking energy: -205.982 Base-Backbone interact. energy: -1.127 local terms energy: -246.006857 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -659.982594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.982594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.982594 (E_RNA) where: Base-Base interactions energy: -424.531 where: short stacking energy: -198.339 Base-Backbone interact. energy: 2.139 local terms energy: -237.590652 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -628.197219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.197219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.197219 (E_RNA) where: Base-Base interactions energy: -384.740 where: short stacking energy: -193.240 Base-Backbone interact. energy: -0.669 local terms energy: -242.788548 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -43.452 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -520.758449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.758449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.758449 (E_RNA) where: Base-Base interactions energy: -301.492 where: short stacking energy: -152.819 Base-Backbone interact. energy: 2.290 local terms energy: -221.556564 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -19.574 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -483.220812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.220812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.220812 (E_RNA) where: Base-Base interactions energy: -283.783 where: short stacking energy: -134.706 Base-Backbone interact. energy: -1.649 local terms energy: -197.788451 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -247.442285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.442285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.442285 (E_RNA) where: Base-Base interactions energy: -80.657 where: short stacking energy: -58.525 Base-Backbone interact. energy: -1.319 local terms energy: -165.466389 where: bonds (distance) C4'-P energy: -60.228 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: 10.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1074.969939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.969939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.969939 (E_RNA) where: Base-Base interactions energy: -740.991 where: short stacking energy: -339.828 Base-Backbone interact. energy: -1.598 local terms energy: -332.380152 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -57.116 flat angles C4'-P-C4' energy: -76.399 flat angles P-C4'-P energy: -51.099 tors. eta vs tors. theta energy: -98.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -956.235328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.235328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.235328 (E_RNA) where: Base-Base interactions energy: -645.696 where: short stacking energy: -276.727 Base-Backbone interact. energy: -2.504 local terms energy: -308.034501 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -67.370 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -69.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -991.099075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.099075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.099075 (E_RNA) where: Base-Base interactions energy: -690.386 where: short stacking energy: -303.978 Base-Backbone interact. energy: -0.482 local terms energy: -300.231176 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -68.238 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -86.217 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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -857.188220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.188220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.188220 (E_RNA) where: Base-Base interactions energy: -586.976 where: short stacking energy: -253.547 Base-Backbone interact. energy: -0.547 local terms energy: -269.665029 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -62.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -729.455807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.455807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.455807 (E_RNA) where: Base-Base interactions energy: -480.281 where: short stacking energy: -214.042 Base-Backbone interact. energy: -1.121 local terms energy: -248.053927 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -46.121 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: 107 Temperature: 1.150000 Total energy: -670.012395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.012395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.012395 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -185.058 Base-Backbone interact. energy: 2.515 local terms energy: -253.689453 where: bonds (distance) C4'-P energy: -61.233 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -599.738408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.738408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738408 (E_RNA) where: Base-Base interactions energy: -375.960 where: short stacking energy: -172.525 Base-Backbone interact. energy: -1.352 local terms energy: -222.426377 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -506.634107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.634107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.634107 (E_RNA) where: Base-Base interactions energy: -312.588 where: short stacking energy: -158.951 Base-Backbone interact. energy: 1.473 local terms energy: -195.519533 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -504.483443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.483443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.483443 (E_RNA) where: Base-Base interactions energy: -276.058 where: short stacking energy: -132.174 Base-Backbone interact. energy: -0.923 local terms energy: -227.501983 where: bonds (distance) C4'-P energy: -54.921 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -258.848213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.848213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.848213 (E_RNA) where: Base-Base interactions energy: -108.289 where: short stacking energy: -77.531 Base-Backbone interact. energy: 1.382 local terms energy: -151.940501 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: 3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1061.051566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.051566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.051566 (E_RNA) where: Base-Base interactions energy: -733.518 where: short stacking energy: -335.439 Base-Backbone interact. energy: -2.683 local terms energy: -324.850730 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -71.123 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -95.953 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -960.212146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.212146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.212146 (E_RNA) where: Base-Base interactions energy: -672.722 where: short stacking energy: -275.212 Base-Backbone interact. energy: 1.435 local terms energy: -288.925710 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -70.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -982.313095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.313095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.313095 (E_RNA) where: Base-Base interactions energy: -682.266 where: short stacking energy: -293.553 Base-Backbone interact. energy: -1.531 local terms energy: -298.516178 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -84.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -869.739313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.739313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.739313 (E_RNA) where: Base-Base interactions energy: -591.327 where: short stacking energy: -265.423 Base-Backbone interact. energy: -3.907 local terms energy: -274.505080 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -742.745083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.745083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.745083 (E_RNA) where: Base-Base interactions energy: -467.455 where: short stacking energy: -211.539 Base-Backbone interact. energy: -1.251 local terms energy: -274.039174 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -62.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -661.935118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.935118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.935118 (E_RNA) where: Base-Base interactions energy: -450.297 where: short stacking energy: -187.755 Base-Backbone interact. energy: -0.831 local terms energy: -210.807179 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -639.564681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.564681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.564681 (E_RNA) where: Base-Base interactions energy: -398.760 where: short stacking energy: -210.769 Base-Backbone interact. energy: -0.736 local terms energy: -240.068869 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -61.247 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -524.470092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.470092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.470092 (E_RNA) where: Base-Base interactions energy: -322.552 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.213 local terms energy: -201.704619 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -24.019 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -463.063772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.063772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.063772 (E_RNA) where: Base-Base interactions energy: -270.152 where: short stacking energy: -132.516 Base-Backbone interact. energy: -0.596 local terms energy: -192.316071 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -298.890792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.890792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.890792 (E_RNA) where: Base-Base interactions energy: -116.470 where: short stacking energy: -78.547 Base-Backbone interact. energy: 4.745 local terms energy: -187.164973 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -7.308 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: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1037.117435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.117435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.117435 (E_RNA) where: Base-Base interactions energy: -702.973 where: short stacking energy: -314.964 Base-Backbone interact. energy: -2.730 local terms energy: -331.415329 where: bonds (distance) C4'-P energy: -63.984 bonds (distance) P-C4' energy: -71.478 flat angles C4'-P-C4' energy: -69.036 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -82.153 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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1008.414251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.414251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.414251 (E_RNA) where: Base-Base interactions energy: -707.263 where: short stacking energy: -308.000 Base-Backbone interact. energy: -1.737 local terms energy: -299.415017 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -55.442 flat angles C4'-P-C4' energy: -61.044 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -88.255 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: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -950.535879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.535879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.535879 (E_RNA) where: Base-Base interactions energy: -668.636 where: short stacking energy: -288.110 Base-Backbone interact. energy: -0.854 local terms energy: -281.045892 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -61.410 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -71.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -881.150509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.150509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.150509 (E_RNA) where: Base-Base interactions energy: -587.748 where: short stacking energy: -259.807 Base-Backbone interact. energy: -0.914 local terms energy: -292.489399 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -65.378 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -71.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -755.775125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.775125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.775125 (E_RNA) where: Base-Base interactions energy: -497.243 where: short stacking energy: -222.208 Base-Backbone interact. energy: -0.742 local terms energy: -257.790543 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -57.320 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -673.045113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.045113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.045113 (E_RNA) where: Base-Base interactions energy: -435.664 where: short stacking energy: -212.742 Base-Backbone interact. energy: -1.117 local terms energy: -236.263926 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -589.839997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.839997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839997 (E_RNA) where: Base-Base interactions energy: -371.518 where: short stacking energy: -181.886 Base-Backbone interact. energy: -0.874 local terms energy: -217.448634 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -494.203719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.203719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.203719 (E_RNA) where: Base-Base interactions energy: -303.862 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.849 local terms energy: -189.492762 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -28.953 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -476.877781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.877781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.877781 (E_RNA) where: Base-Base interactions energy: -294.312 where: short stacking energy: -143.343 Base-Backbone interact. energy: 0.118 local terms energy: -182.683787 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -272.292612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.292612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.292612 (E_RNA) where: Base-Base interactions energy: -83.561 where: short stacking energy: -80.203 Base-Backbone interact. energy: -0.723 local terms energy: -188.008265 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -63.512 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -1.679 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: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1039.333870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.333870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.333870 (E_RNA) where: Base-Base interactions energy: -729.786 where: short stacking energy: -307.848 Base-Backbone interact. energy: -1.643 local terms energy: -307.904616 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -65.112 flat angles P-C4'-P energy: -52.377 tors. eta vs tors. theta energy: -86.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1011.990695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.990695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.990695 (E_RNA) where: Base-Base interactions energy: -698.557 where: short stacking energy: -301.285 Base-Backbone interact. energy: -1.292 local terms energy: -312.141255 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -60.575 flat angles C4'-P-C4' energy: -72.736 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -84.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -953.560382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.560382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.560382 (E_RNA) where: Base-Base interactions energy: -662.218 where: short stacking energy: -266.458 Base-Backbone interact. energy: 4.743 local terms energy: -296.085616 where: bonds (distance) C4'-P energy: -58.088 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -72.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -881.224581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.224581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.224581 (E_RNA) where: Base-Base interactions energy: -607.775 where: short stacking energy: -252.638 Base-Backbone interact. energy: 0.041 local terms energy: -273.490487 where: bonds (distance) C4'-P energy: -55.024 bonds (distance) P-C4' energy: -61.680 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -65.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -755.588585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.588585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.588585 (E_RNA) where: Base-Base interactions energy: -500.557 where: short stacking energy: -204.901 Base-Backbone interact. energy: -2.126 local terms energy: -252.906260 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -643.668694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.668694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.668694 (E_RNA) where: Base-Base interactions energy: -424.160 where: short stacking energy: -206.048 Base-Backbone interact. energy: 0.572 local terms energy: -220.080934 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -35.625 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: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -569.364429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.364429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.364429 (E_RNA) where: Base-Base interactions energy: -348.850 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.069 local terms energy: -220.445951 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -62.751 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -491.041181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.041181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.041181 (E_RNA) where: Base-Base interactions energy: -279.809 where: short stacking energy: -142.185 Base-Backbone interact. energy: -1.838 local terms energy: -209.393733 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -484.643234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.643234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.643234 (E_RNA) where: Base-Base interactions energy: -292.890 where: short stacking energy: -137.868 Base-Backbone interact. energy: -0.202 local terms energy: -191.551340 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -253.421077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.421077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.421077 (E_RNA) where: Base-Base interactions energy: -90.569 where: short stacking energy: -74.859 Base-Backbone interact. energy: 1.442 local terms energy: -164.293791 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: 4.277 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: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1068.151926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.151926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.151926 (E_RNA) where: Base-Base interactions energy: -725.710 where: short stacking energy: -327.949 Base-Backbone interact. energy: -1.505 local terms energy: -340.936568 where: bonds (distance) C4'-P energy: -64.697 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -73.444 flat angles P-C4'-P energy: -53.225 tors. eta vs tors. theta energy: -92.558 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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1022.778713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.778713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.778713 (E_RNA) where: Base-Base interactions energy: -721.617 where: short stacking energy: -304.974 Base-Backbone interact. energy: -1.651 local terms energy: -299.510753 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -59.511 flat angles C4'-P-C4' energy: -64.798 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -85.418 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -938.540804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.540804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.540804 (E_RNA) where: Base-Base interactions energy: -662.219 where: short stacking energy: -274.990 Base-Backbone interact. energy: 0.360 local terms energy: -276.681281 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -59.620 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -74.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -896.376672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.376672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.376672 (E_RNA) where: Base-Base interactions energy: -603.329 where: short stacking energy: -261.427 Base-Backbone interact. energy: -0.203 local terms energy: -292.844553 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -61.751 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -77.873 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: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -793.406857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.406857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.406857 (E_RNA) where: Base-Base interactions energy: -546.002 where: short stacking energy: -226.362 Base-Backbone interact. energy: 0.492 local terms energy: -247.896646 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -59.399 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: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -656.973674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.973674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.973674 (E_RNA) where: Base-Base interactions energy: -422.771 where: short stacking energy: -212.644 Base-Backbone interact. energy: -0.552 local terms energy: -233.650597 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -48.660 tors. eta vs tors. theta energy: -40.706 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: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -636.982773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.982773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.982773 (E_RNA) where: Base-Base interactions energy: -396.120 where: short stacking energy: -182.018 Base-Backbone interact. energy: 1.090 local terms energy: -241.952868 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -47.819 tors. eta vs tors. theta energy: -34.548 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: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -530.781524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.781524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.781524 (E_RNA) where: Base-Base interactions energy: -338.957 where: short stacking energy: -166.706 Base-Backbone interact. energy: 0.469 local terms energy: -192.293902 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -18.411 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -500.907252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.907252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.907252 (E_RNA) where: Base-Base interactions energy: -289.798 where: short stacking energy: -148.898 Base-Backbone interact. energy: -3.120 local terms energy: -207.988975 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -24.388 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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -269.483080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.483080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.483080 (E_RNA) where: Base-Base interactions energy: -99.440 where: short stacking energy: -72.410 Base-Backbone interact. energy: -0.789 local terms energy: -169.254958 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -62.934 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: 1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1060.816404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.816404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.816404 (E_RNA) where: Base-Base interactions energy: -721.477 where: short stacking energy: -319.381 Base-Backbone interact. energy: -0.715 local terms energy: -338.624502 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -67.297 flat angles C4'-P-C4' energy: -70.324 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -93.469 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1015.669854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.669854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.669854 (E_RNA) where: Base-Base interactions energy: -706.775 where: short stacking energy: -306.086 Base-Backbone interact. energy: -0.582 local terms energy: -308.312459 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -69.075 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -82.982 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -939.437509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.437509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.437509 (E_RNA) where: Base-Base interactions energy: -655.555 where: short stacking energy: -273.600 Base-Backbone interact. energy: 0.519 local terms energy: -284.401758 where: bonds (distance) C4'-P energy: -59.648 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -69.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -920.499200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.499200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.499200 (E_RNA) where: Base-Base interactions energy: -618.187 where: short stacking energy: -275.938 Base-Backbone interact. energy: -1.536 local terms energy: -300.776303 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -63.817 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -84.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -763.852090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.852090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.852090 (E_RNA) where: Base-Base interactions energy: -487.395 where: short stacking energy: -221.169 Base-Backbone interact. energy: -1.227 local terms energy: -275.229470 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -60.840 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: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -637.702513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.702513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.702513 (E_RNA) where: Base-Base interactions energy: -429.608 where: short stacking energy: -172.037 Base-Backbone interact. energy: -2.857 local terms energy: -205.236824 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -637.346583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.346583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.346583 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -189.054 Base-Backbone interact. energy: -2.259 local terms energy: -242.493517 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -557.857738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.857738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.857738 (E_RNA) where: Base-Base interactions energy: -335.004 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.320 local terms energy: -222.534207 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -548.135655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.135655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.135655 (E_RNA) where: Base-Base interactions energy: -340.731 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.695 local terms energy: -206.709413 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -28.971 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: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -229.004240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.004240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.004240 (E_RNA) where: Base-Base interactions energy: -75.486 where: short stacking energy: -64.233 Base-Backbone interact. energy: 0.584 local terms energy: -154.102223 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -64.729 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: 7.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1047.315499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.315499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.315499 (E_RNA) where: Base-Base interactions energy: -710.031 where: short stacking energy: -327.098 Base-Backbone interact. energy: -2.078 local terms energy: -335.206651 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -67.137 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -53.977 tors. eta vs tors. theta energy: -93.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1024.946585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.946585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.946585 (E_RNA) where: Base-Base interactions energy: -712.695 where: short stacking energy: -297.931 Base-Backbone interact. energy: -2.070 local terms energy: -310.181469 where: bonds (distance) C4'-P energy: -63.547 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -69.725 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -82.794 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: 113 Temperature: 1.000000 Total energy: -950.476940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.476940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.476940 (E_RNA) where: Base-Base interactions energy: -670.631 where: short stacking energy: -285.222 Base-Backbone interact. energy: 2.436 local terms energy: -282.282199 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -74.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -907.818468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.818468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.818468 (E_RNA) where: Base-Base interactions energy: -611.792 where: short stacking energy: -273.953 Base-Backbone interact. energy: -1.573 local terms energy: -294.453608 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -48.983 tors. eta vs tors. theta energy: -76.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -767.565958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.565958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.565958 (E_RNA) where: Base-Base interactions energy: -517.679 where: short stacking energy: -214.592 Base-Backbone interact. energy: -2.409 local terms energy: -247.477584 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -658.081119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.081119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.081119 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -177.786 Base-Backbone interact. energy: -0.140 local terms energy: -248.295395 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -58.543 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -46.137 tors. eta vs tors. theta energy: -35.954 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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -603.137956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.137956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.137956 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -181.373 Base-Backbone interact. energy: -1.196 local terms energy: -220.985282 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -592.580717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.580717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.580717 (E_RNA) where: Base-Base interactions energy: -370.751 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.586 local terms energy: -221.243587 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -545.253004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.253004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.253004 (E_RNA) where: Base-Base interactions energy: -348.039 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.501 local terms energy: -196.713343 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -29.283 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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -274.811342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.811342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.811342 (E_RNA) where: Base-Base interactions energy: -107.759 where: short stacking energy: -75.828 Base-Backbone interact. energy: -2.662 local terms energy: -164.390240 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -57.908 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: 3.223 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: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1045.472897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.472897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.472897 (E_RNA) where: Base-Base interactions energy: -738.217 where: short stacking energy: -303.221 Base-Backbone interact. energy: -0.719 local terms energy: -306.536679 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -66.961 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -88.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1041.132994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.132994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.132994 (E_RNA) where: Base-Base interactions energy: -708.418 where: short stacking energy: -311.153 Base-Backbone interact. energy: -3.545 local terms energy: -329.170463 where: bonds (distance) C4'-P energy: -68.456 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -94.659 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: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -958.999918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.999918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.999918 (E_RNA) where: Base-Base interactions energy: -661.971 where: short stacking energy: -271.268 Base-Backbone interact. energy: -0.187 local terms energy: -296.842230 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -66.499 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -73.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -866.316285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.316285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.316285 (E_RNA) where: Base-Base interactions energy: -580.646 where: short stacking energy: -268.164 Base-Backbone interact. energy: -1.182 local terms energy: -284.488190 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -63.226 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -80.675 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: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -753.677670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.677670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.677670 (E_RNA) where: Base-Base interactions energy: -500.161 where: short stacking energy: -228.172 Base-Backbone interact. energy: -0.373 local terms energy: -253.143663 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -638.059114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.059114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.059114 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -189.617 Base-Backbone interact. energy: -1.790 local terms energy: -247.270248 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -611.703932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.703932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.703932 (E_RNA) where: Base-Base interactions energy: -399.846 where: short stacking energy: -190.295 Base-Backbone interact. energy: -1.468 local terms energy: -210.389528 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -42.349 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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -530.197029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.197029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.197029 (E_RNA) where: Base-Base interactions energy: -311.273 where: short stacking energy: -161.423 Base-Backbone interact. energy: -1.002 local terms energy: -217.922339 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -61.646 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -538.577253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.577253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.577253 (E_RNA) where: Base-Base interactions energy: -342.247 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.670 local terms energy: -195.661000 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -308.235474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.235474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.235474 (E_RNA) where: Base-Base interactions energy: -140.534 where: short stacking energy: -81.030 Base-Backbone interact. energy: 2.109 local terms energy: -169.810483 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -34.208 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: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1043.125262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.125262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.125262 (E_RNA) where: Base-Base interactions energy: -709.670 where: short stacking energy: -298.623 Base-Backbone interact. energy: -3.003 local terms energy: -330.452538 where: bonds (distance) C4'-P energy: -62.861 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -68.649 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -88.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1040.067190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.067190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.067190 (E_RNA) where: Base-Base interactions energy: -702.102 where: short stacking energy: -297.757 Base-Backbone interact. energy: -2.198 local terms energy: -335.766910 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -70.940 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -90.035 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -939.040974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.040974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.040974 (E_RNA) where: Base-Base interactions energy: -669.126 where: short stacking energy: -271.297 Base-Backbone interact. energy: 7.498 local terms energy: -277.412740 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -66.432 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -69.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -868.285369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.285369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.285369 (E_RNA) where: Base-Base interactions energy: -576.538 where: short stacking energy: -270.548 Base-Backbone interact. energy: -1.936 local terms energy: -289.811765 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -62.667 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -73.962 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: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -752.019011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.019011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.019011 (E_RNA) where: Base-Base interactions energy: -499.755 where: short stacking energy: -207.827 Base-Backbone interact. energy: 2.593 local terms energy: -254.856276 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -65.894 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -664.439038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.439038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.439038 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -199.675 Base-Backbone interact. energy: -1.056 local terms energy: -243.208882 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -60.753 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.584 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -621.020382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.020382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.020382 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -178.452 Base-Backbone interact. energy: -0.192 local terms energy: -220.763123 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -61.387 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -562.020103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.020103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.020103 (E_RNA) where: Base-Base interactions energy: -360.797 where: short stacking energy: -162.624 Base-Backbone interact. energy: -1.965 local terms energy: -199.257792 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -59.516 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -545.465015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.465015 (E_RNA) where: Base-Base interactions energy: -341.723 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.522 local terms energy: -203.220241 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -306.788741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.788741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.788741 (E_RNA) where: Base-Base interactions energy: -137.959 where: short stacking energy: -90.608 Base-Backbone interact. energy: -1.821 local terms energy: -167.008605 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: 1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1062.529861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.529861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.529861 (E_RNA) where: Base-Base interactions energy: -732.346 where: short stacking energy: -326.200 Base-Backbone interact. energy: -1.136 local terms energy: -329.048525 where: bonds (distance) C4'-P energy: -58.997 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -74.380 flat angles P-C4'-P energy: -57.970 tors. eta vs tors. theta energy: -88.130 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: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1017.515738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.515738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.515738 (E_RNA) where: Base-Base interactions energy: -701.976 where: short stacking energy: -307.795 Base-Backbone interact. energy: -2.034 local terms energy: -313.505408 where: bonds (distance) C4'-P energy: -58.468 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -65.041 flat angles P-C4'-P energy: -44.658 tors. eta vs tors. theta energy: -89.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -951.657751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.657751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.657751 (E_RNA) where: Base-Base interactions energy: -671.034 where: short stacking energy: -270.339 Base-Backbone interact. energy: 3.006 local terms energy: -283.629697 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -66.289 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: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -906.611659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.611659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.611659 (E_RNA) where: Base-Base interactions energy: -616.921 where: short stacking energy: -279.511 Base-Backbone interact. energy: -0.141 local terms energy: -289.549677 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -73.007 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: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -774.664556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.664556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.664556 (E_RNA) where: Base-Base interactions energy: -523.021 where: short stacking energy: -211.774 Base-Backbone interact. energy: -0.029 local terms energy: -251.614409 where: bonds (distance) C4'-P energy: -60.346 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -700.911852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.911852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.911852 (E_RNA) where: Base-Base interactions energy: -446.987 where: short stacking energy: -220.182 Base-Backbone interact. energy: -0.729 local terms energy: -253.195776 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -562.950275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.950275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.950275 (E_RNA) where: Base-Base interactions energy: -353.579 where: short stacking energy: -175.926 Base-Backbone interact. energy: 1.293 local terms energy: -210.664664 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -513.168388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.168388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.168388 (E_RNA) where: Base-Base interactions energy: -326.056 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.762 local terms energy: -186.349949 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -576.220683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.220683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.220683 (E_RNA) where: Base-Base interactions energy: -385.219 where: short stacking energy: -163.536 Base-Backbone interact. energy: 1.662 local terms energy: -192.663274 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -29.865 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: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -303.902011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.902011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.902011 (E_RNA) where: Base-Base interactions energy: -158.934 where: short stacking energy: -95.940 Base-Backbone interact. energy: 0.861 local terms energy: -145.828352 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: 8.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1065.054418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.054418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.054418 (E_RNA) where: Base-Base interactions energy: -739.215 where: short stacking energy: -332.551 Base-Backbone interact. energy: -1.810 local terms energy: -324.029764 where: bonds (distance) C4'-P energy: -61.720 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -67.405 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -92.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1018.714038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.714038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.714038 (E_RNA) where: Base-Base interactions energy: -703.542 where: short stacking energy: -303.291 Base-Backbone interact. energy: -2.775 local terms energy: -312.396458 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -58.826 flat angles C4'-P-C4' energy: -66.189 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -85.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -945.132328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.132328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.132328 (E_RNA) where: Base-Base interactions energy: -653.645 where: short stacking energy: -262.406 Base-Backbone interact. energy: -0.278 local terms energy: -291.209005 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -65.613 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -65.482 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: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -895.870824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.870824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.870824 (E_RNA) where: Base-Base interactions energy: -642.490 where: short stacking energy: -277.388 Base-Backbone interact. energy: -0.219 local terms energy: -253.161803 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -786.494164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.494164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.494164 (E_RNA) where: Base-Base interactions energy: -528.157 where: short stacking energy: -231.422 Base-Backbone interact. energy: -0.844 local terms energy: -257.493007 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -59.016 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: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -667.999689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.999689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.999689 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -197.595 Base-Backbone interact. energy: 1.305 local terms energy: -245.574156 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -66.283 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -45.821 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -608.057746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.057746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.057746 (E_RNA) where: Base-Base interactions energy: -366.498 where: short stacking energy: -191.087 Base-Backbone interact. energy: 0.291 local terms energy: -241.850753 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -514.853307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.853307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.853307 (E_RNA) where: Base-Base interactions energy: -319.821 where: short stacking energy: -161.029 Base-Backbone interact. energy: -1.178 local terms energy: -193.854375 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -463.414579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.414579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.414579 (E_RNA) where: Base-Base interactions energy: -286.514 where: short stacking energy: -142.489 Base-Backbone interact. energy: 3.793 local terms energy: -180.693960 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -331.681037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.681037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.681037 (E_RNA) where: Base-Base interactions energy: -167.378 where: short stacking energy: -102.607 Base-Backbone interact. energy: -0.721 local terms energy: -163.582256 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -26.253 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: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1057.584664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.584664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.584664 (E_RNA) where: Base-Base interactions energy: -728.776 where: short stacking energy: -312.262 Base-Backbone interact. energy: -1.486 local terms energy: -327.322769 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -62.408 flat angles C4'-P-C4' energy: -68.255 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -90.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1018.396428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.396428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.396428 (E_RNA) where: Base-Base interactions energy: -703.107 where: short stacking energy: -313.151 Base-Backbone interact. energy: -0.565 local terms energy: -314.723605 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -65.443 flat angles C4'-P-C4' energy: -71.365 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -87.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -952.957146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.957146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.957146 (E_RNA) where: Base-Base interactions energy: -667.340 where: short stacking energy: -283.861 Base-Backbone interact. energy: -1.091 local terms energy: -284.526400 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -77.838 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: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -910.984622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.984622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.984622 (E_RNA) where: Base-Base interactions energy: -646.296 where: short stacking energy: -253.715 Base-Backbone interact. energy: -2.064 local terms energy: -262.624809 where: bonds (distance) C4'-P energy: -59.173 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -59.321 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -739.212075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.212075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.212075 (E_RNA) where: Base-Base interactions energy: -488.444 where: short stacking energy: -205.618 Base-Backbone interact. energy: 1.428 local terms energy: -252.195940 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -580.958271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.958271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958271 (E_RNA) where: Base-Base interactions energy: -337.147 where: short stacking energy: -163.869 Base-Backbone interact. energy: 0.171 local terms energy: -243.982840 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -66.569 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -598.048283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.048283 (E_RNA) where: Base-Base interactions energy: -366.890 where: short stacking energy: -185.466 Base-Backbone interact. energy: 1.157 local terms energy: -232.315894 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -476.660315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.660315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.660315 (E_RNA) where: Base-Base interactions energy: -266.502 where: short stacking energy: -140.339 Base-Backbone interact. energy: -1.004 local terms energy: -209.153468 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -428.940374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.940374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.940374 (E_RNA) where: Base-Base interactions energy: -248.524 where: short stacking energy: -113.886 Base-Backbone interact. energy: -1.374 local terms energy: -179.041939 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -302.828581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.828581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.828581 (E_RNA) where: Base-Base interactions energy: -134.347 where: short stacking energy: -87.425 Base-Backbone interact. energy: -0.656 local terms energy: -167.825634 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1057.308131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.308131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.308131 (E_RNA) where: Base-Base interactions energy: -738.310 where: short stacking energy: -339.082 Base-Backbone interact. energy: -2.141 local terms energy: -316.857214 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -65.283 flat angles C4'-P-C4' energy: -69.775 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -93.698 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1035.089536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.089536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.089536 (E_RNA) where: Base-Base interactions energy: -701.625 where: short stacking energy: -296.824 Base-Backbone interact. energy: -4.162 local terms energy: -329.302731 where: bonds (distance) C4'-P energy: -61.235 bonds (distance) P-C4' energy: -68.172 flat angles C4'-P-C4' energy: -71.253 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -89.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -944.409724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.409724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.409724 (E_RNA) where: Base-Base interactions energy: -641.947 where: short stacking energy: -277.252 Base-Backbone interact. energy: -1.377 local terms energy: -301.086038 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -59.678 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -49.453 tors. eta vs tors. theta energy: -68.249 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -930.498072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.498072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.498072 (E_RNA) where: Base-Base interactions energy: -638.635 where: short stacking energy: -251.028 Base-Backbone interact. energy: -1.224 local terms energy: -290.639229 where: bonds (distance) C4'-P energy: -62.136 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -61.554 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -66.461 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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -809.618962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.618962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.618962 (E_RNA) where: Base-Base interactions energy: -547.149 where: short stacking energy: -236.152 Base-Backbone interact. energy: 0.570 local terms energy: -263.039734 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -598.344661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.344661 (E_RNA) where: Base-Base interactions energy: -353.227 where: short stacking energy: -178.749 Base-Backbone interact. energy: 1.900 local terms energy: -247.017214 where: bonds (distance) C4'-P energy: -59.114 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -561.132549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.132549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.132549 (E_RNA) where: Base-Base interactions energy: -347.968 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.460 local terms energy: -212.704528 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -33.039 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: 119 Temperature: 1.250000 Total energy: -460.044305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.044305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.044305 (E_RNA) where: Base-Base interactions energy: -260.851 where: short stacking energy: -134.882 Base-Backbone interact. energy: -0.655 local terms energy: -198.538153 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -466.658634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.658634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.658634 (E_RNA) where: Base-Base interactions energy: -273.572 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.447 local terms energy: -192.639985 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -332.050733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.050733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.050733 (E_RNA) where: Base-Base interactions energy: -168.439 where: short stacking energy: -104.071 Base-Backbone interact. energy: -0.825 local terms energy: -162.787083 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: 7.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1049.548185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.548185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.548185 (E_RNA) where: Base-Base interactions energy: -720.081 where: short stacking energy: -316.669 Base-Backbone interact. energy: -1.529 local terms energy: -327.938716 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -67.390 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -91.987 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1024.814927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.814927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.814927 (E_RNA) where: Base-Base interactions energy: -695.055 where: short stacking energy: -300.994 Base-Backbone interact. energy: -2.500 local terms energy: -327.259488 where: bonds (distance) C4'-P energy: -66.515 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -73.009 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -81.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -979.273716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.273716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.273716 (E_RNA) where: Base-Base interactions energy: -676.038 where: short stacking energy: -283.463 Base-Backbone interact. energy: 0.161 local terms energy: -303.396785 where: bonds (distance) C4'-P energy: -62.512 bonds (distance) P-C4' energy: -61.865 flat angles C4'-P-C4' energy: -63.902 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -69.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -910.968472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.968472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.968472 (E_RNA) where: Base-Base interactions energy: -621.859 where: short stacking energy: -256.348 Base-Backbone interact. energy: -1.075 local terms energy: -288.034438 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -73.273 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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -779.235659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.235659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.235659 (E_RNA) where: Base-Base interactions energy: -508.225 where: short stacking energy: -215.440 Base-Backbone interact. energy: -3.862 local terms energy: -267.149262 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -56.053 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -599.824447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.824447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824447 (E_RNA) where: Base-Base interactions energy: -355.216 where: short stacking energy: -180.632 Base-Backbone interact. energy: -0.757 local terms energy: -243.851544 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -592.356287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.356287 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -178.977 Base-Backbone interact. energy: -1.432 local terms energy: -221.389041 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -514.250910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.250910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.250910 (E_RNA) where: Base-Base interactions energy: -285.554 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.777 local terms energy: -227.920076 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -63.705 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -321.200801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.200801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.200801 (E_RNA) where: Base-Base interactions energy: -146.191 where: short stacking energy: -100.800 Base-Backbone interact. energy: -1.204 local terms energy: -173.805489 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -403.288725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.288725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.288725 (E_RNA) where: Base-Base interactions energy: -243.176 where: short stacking energy: -120.664 Base-Backbone interact. energy: 1.107 local terms energy: -161.219546 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -17.033 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: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1062.696251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.696251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.696251 (E_RNA) where: Base-Base interactions energy: -738.436 where: short stacking energy: -328.480 Base-Backbone interact. energy: -1.100 local terms energy: -323.159352 where: bonds (distance) C4'-P energy: -60.687 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -69.735 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -88.744 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: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1041.020470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.020470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.020470 (E_RNA) where: Base-Base interactions energy: -717.944 where: short stacking energy: -308.124 Base-Backbone interact. energy: -3.462 local terms energy: -319.614615 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -69.000 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -89.637 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: 121 Temperature: 1.000000 Total energy: -961.520865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.520865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.520865 (E_RNA) where: Base-Base interactions energy: -665.668 where: short stacking energy: -264.066 Base-Backbone interact. energy: -0.796 local terms energy: -295.057369 where: bonds (distance) C4'-P energy: -60.518 bonds (distance) P-C4' energy: -61.421 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -62.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -893.137543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.137543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.137543 (E_RNA) where: Base-Base interactions energy: -605.659 where: short stacking energy: -264.283 Base-Backbone interact. energy: -0.164 local terms energy: -287.314053 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -66.898 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -70.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -803.094185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.094185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.094185 (E_RNA) where: Base-Base interactions energy: -552.771 where: short stacking energy: -245.696 Base-Backbone interact. energy: -0.456 local terms energy: -249.867101 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -58.553 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: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -660.275056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.275056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.275056 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -205.373 Base-Backbone interact. energy: -2.435 local terms energy: -235.938669 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -569.255110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.255110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.255110 (E_RNA) where: Base-Base interactions energy: -356.769 where: short stacking energy: -179.097 Base-Backbone interact. energy: -0.780 local terms energy: -211.705696 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -517.010096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.010096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.010096 (E_RNA) where: Base-Base interactions energy: -311.043 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.811 local terms energy: -205.156015 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -341.661465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.661465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.661465 (E_RNA) where: Base-Base interactions energy: -170.654 where: short stacking energy: -120.223 Base-Backbone interact. energy: 4.699 local terms energy: -175.707022 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -30.631 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: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -342.096970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.096970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.096970 (E_RNA) where: Base-Base interactions energy: -184.325 where: short stacking energy: -95.654 Base-Backbone interact. energy: 1.142 local terms energy: -158.914416 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: 12.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1083.708269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.708269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.708269 (E_RNA) where: Base-Base interactions energy: -742.154 where: short stacking energy: -337.463 Base-Backbone interact. energy: -2.186 local terms energy: -339.367744 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -64.799 flat angles C4'-P-C4' energy: -68.156 flat angles P-C4'-P energy: -53.229 tors. eta vs tors. theta energy: -95.558 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: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1032.213018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.213018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.213018 (E_RNA) where: Base-Base interactions energy: -715.362 where: short stacking energy: -311.817 Base-Backbone interact. energy: -1.846 local terms energy: -315.005202 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -87.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -958.341045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.341045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.341045 (E_RNA) where: Base-Base interactions energy: -672.727 where: short stacking energy: -264.424 Base-Backbone interact. energy: -0.773 local terms energy: -284.840740 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -70.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -924.974605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.974605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.974605 (E_RNA) where: Base-Base interactions energy: -651.728 where: short stacking energy: -289.527 Base-Backbone interact. energy: -1.720 local terms energy: -271.526649 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -76.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -778.470025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.470025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.470025 (E_RNA) where: Base-Base interactions energy: -531.027 where: short stacking energy: -217.068 Base-Backbone interact. energy: -2.479 local terms energy: -244.964393 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -57.052 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: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -584.805037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.805037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.805037 (E_RNA) where: Base-Base interactions energy: -354.591 where: short stacking energy: -169.094 Base-Backbone interact. energy: -1.984 local terms energy: -228.229100 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -60.112 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -568.520583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.520583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.520583 (E_RNA) where: Base-Base interactions energy: -336.018 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.586 local terms energy: -231.916684 where: bonds (distance) C4'-P energy: -54.711 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -578.337860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.337860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.337860 (E_RNA) where: Base-Base interactions energy: -339.467 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.992 local terms energy: -237.878554 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -63.296 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -38.267 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: 122 Temperature: 1.300000 Total energy: -326.961763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.961763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.961763 (E_RNA) where: Base-Base interactions energy: -163.254 where: short stacking energy: -109.926 Base-Backbone interact. energy: -0.572 local terms energy: -163.136363 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -285.727186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.727186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.727186 (E_RNA) where: Base-Base interactions energy: -128.279 where: short stacking energy: -71.956 Base-Backbone interact. energy: 0.414 local terms energy: -157.862481 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -21.604 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1057.592670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.592670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.592670 (E_RNA) where: Base-Base interactions energy: -716.405 where: short stacking energy: -323.095 Base-Backbone interact. energy: -3.865 local terms energy: -337.322716 where: bonds (distance) C4'-P energy: -59.135 bonds (distance) P-C4' energy: -65.321 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -52.920 tors. eta vs tors. theta energy: -93.082 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: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1051.215737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.215737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.215737 (E_RNA) where: Base-Base interactions energy: -720.531 where: short stacking energy: -323.494 Base-Backbone interact. energy: -4.647 local terms energy: -326.037793 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -69.107 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -93.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -929.397451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.397451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.397451 (E_RNA) where: Base-Base interactions energy: -642.796 where: short stacking energy: -274.486 Base-Backbone interact. energy: -1.725 local terms energy: -284.877329 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -66.572 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -60.994 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -913.185612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.185612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.185612 (E_RNA) where: Base-Base interactions energy: -617.153 where: short stacking energy: -277.077 Base-Backbone interact. energy: -1.730 local terms energy: -294.302900 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -56.744 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -78.220 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: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -764.735960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.735960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.735960 (E_RNA) where: Base-Base interactions energy: -516.746 where: short stacking energy: -234.739 Base-Backbone interact. energy: -0.834 local terms energy: -247.155526 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -56.890 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: 123 Temperature: 1.150000 Total energy: -556.929175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.929175 (E_RNA) where: Base-Base interactions energy: -329.954 where: short stacking energy: -153.902 Base-Backbone interact. energy: -1.036 local terms energy: -225.939146 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -572.356213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.356213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356213 (E_RNA) where: Base-Base interactions energy: -321.557 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.785 local terms energy: -250.014062 where: bonds (distance) C4'-P energy: -66.035 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -32.134 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: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -549.661714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.661714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.661714 (E_RNA) where: Base-Base interactions energy: -337.468 where: short stacking energy: -150.792 Base-Backbone interact. energy: 2.987 local terms energy: -215.181191 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -57.250 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -34.862 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: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -357.827966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.827966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.827966 (E_RNA) where: Base-Base interactions energy: -187.280 where: short stacking energy: -100.378 Base-Backbone interact. energy: -1.236 local terms energy: -169.312317 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -297.206364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.206364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.206364 (E_RNA) where: Base-Base interactions energy: -146.357 where: short stacking energy: -89.036 Base-Backbone interact. energy: -0.119 local terms energy: -150.730037 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1035.618884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.618884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.618884 (E_RNA) where: Base-Base interactions energy: -711.746 where: short stacking energy: -299.891 Base-Backbone interact. energy: -1.537 local terms energy: -322.336298 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -59.385 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -56.788 tors. eta vs tors. theta energy: -85.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1042.498770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.498770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.498770 (E_RNA) where: Base-Base interactions energy: -729.479 where: short stacking energy: -316.742 Base-Backbone interact. energy: -3.578 local terms energy: -309.441521 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -69.982 flat angles P-C4'-P energy: -46.600 tors. eta vs tors. theta energy: -89.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -934.192519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.192519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.192519 (E_RNA) where: Base-Base interactions energy: -647.636 where: short stacking energy: -276.837 Base-Backbone interact. energy: 0.421 local terms energy: -286.977285 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -65.223 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -75.787 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: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -915.213030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.213030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.213030 (E_RNA) where: Base-Base interactions energy: -624.798 where: short stacking energy: -256.742 Base-Backbone interact. energy: -2.375 local terms energy: -288.040440 where: bonds (distance) C4'-P energy: -63.887 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -72.381 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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -717.003821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.003821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.003821 (E_RNA) where: Base-Base interactions energy: -470.512 where: short stacking energy: -210.247 Base-Backbone interact. energy: -2.214 local terms energy: -244.277287 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -63.104 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -40.381 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -571.187433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.187433 (E_RNA) where: Base-Base interactions energy: -338.299 where: short stacking energy: -157.792 Base-Backbone interact. energy: 0.752 local terms energy: -233.640181 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -573.723457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.723457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.723457 (E_RNA) where: Base-Base interactions energy: -347.814 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.794 local terms energy: -225.115971 where: bonds (distance) C4'-P energy: -61.186 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -551.149873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.149873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.149873 (E_RNA) where: Base-Base interactions energy: -337.062 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.404 local terms energy: -213.683429 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -33.246 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -348.071534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.071534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.071534 (E_RNA) where: Base-Base interactions energy: -188.351 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.779 local terms energy: -158.941840 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -34.786 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: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -310.156716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.156716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.156716 (E_RNA) where: Base-Base interactions energy: -141.250 where: short stacking energy: -78.243 Base-Backbone interact. energy: 0.185 local terms energy: -169.092547 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: 8.545 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: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1057.154779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.154779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.154779 (E_RNA) where: Base-Base interactions energy: -721.293 where: short stacking energy: -325.930 Base-Backbone interact. energy: -2.010 local terms energy: -333.852385 where: bonds (distance) C4'-P energy: -61.288 bonds (distance) P-C4' energy: -66.129 flat angles C4'-P-C4' energy: -66.237 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -94.102 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: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1018.498321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.498321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.498321 (E_RNA) where: Base-Base interactions energy: -713.025 where: short stacking energy: -301.557 Base-Backbone interact. energy: 0.069 local terms energy: -305.542151 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -60.141 flat angles C4'-P-C4' energy: -65.037 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -81.308 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: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -939.304285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.304285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.304285 (E_RNA) where: Base-Base interactions energy: -647.379 where: short stacking energy: -273.435 Base-Backbone interact. energy: -4.074 local terms energy: -287.851263 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -61.704 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -73.698 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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -917.540813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.540813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.540813 (E_RNA) where: Base-Base interactions energy: -629.341 where: short stacking energy: -275.838 Base-Backbone interact. energy: 3.137 local terms energy: -291.337498 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -62.604 flat angles C4'-P-C4' energy: -65.960 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -71.637 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -717.175591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.175591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.175591 (E_RNA) where: Base-Base interactions energy: -480.202 where: short stacking energy: -200.896 Base-Backbone interact. energy: 0.679 local terms energy: -237.653094 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -598.284035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.284035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.284035 (E_RNA) where: Base-Base interactions energy: -363.306 where: short stacking energy: -181.755 Base-Backbone interact. energy: -2.712 local terms energy: -232.265399 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -554.986663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.986663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.986663 (E_RNA) where: Base-Base interactions energy: -330.487 where: short stacking energy: -185.968 Base-Backbone interact. energy: -0.535 local terms energy: -223.964147 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -582.758180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.758180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.758180 (E_RNA) where: Base-Base interactions energy: -372.159 where: short stacking energy: -170.203 Base-Backbone interact. energy: -1.963 local terms energy: -208.636459 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -350.505943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.505943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.505943 (E_RNA) where: Base-Base interactions energy: -164.833 where: short stacking energy: -107.108 Base-Backbone interact. energy: 3.483 local terms energy: -189.156034 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -63.911 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -323.831333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.831333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.831333 (E_RNA) where: Base-Base interactions energy: -159.176 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.177 local terms energy: -164.478872 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -21.843 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: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1044.706175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.706175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.706175 (E_RNA) where: Base-Base interactions energy: -721.903 where: short stacking energy: -320.781 Base-Backbone interact. energy: -2.378 local terms energy: -320.425500 where: bonds (distance) C4'-P energy: -63.474 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -69.265 flat angles P-C4'-P energy: -48.640 tors. eta vs tors. theta energy: -92.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1029.161946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.161946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.161946 (E_RNA) where: Base-Base interactions energy: -710.673 where: short stacking energy: -291.064 Base-Backbone interact. energy: -2.636 local terms energy: -315.852715 where: bonds (distance) C4'-P energy: -64.031 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -84.941 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -939.499317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.499317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.499317 (E_RNA) where: Base-Base interactions energy: -646.180 where: short stacking energy: -281.834 Base-Backbone interact. energy: 0.210 local terms energy: -293.529116 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -64.580 flat angles C4'-P-C4' energy: -67.502 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -72.149 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: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -912.149075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.149075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.149075 (E_RNA) where: Base-Base interactions energy: -619.258 where: short stacking energy: -245.002 Base-Backbone interact. energy: -0.900 local terms energy: -291.991447 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -63.727 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -70.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -744.461076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.461076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.461076 (E_RNA) where: Base-Base interactions energy: -477.958 where: short stacking energy: -207.747 Base-Backbone interact. energy: -1.794 local terms energy: -264.709444 where: bonds (distance) C4'-P energy: -58.837 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -572.692977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.692977 (E_RNA) where: Base-Base interactions energy: -342.691 where: short stacking energy: -149.930 Base-Backbone interact. energy: -1.663 local terms energy: -228.338355 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -601.460259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.460259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.460259 (E_RNA) where: Base-Base interactions energy: -368.376 where: short stacking energy: -165.730 Base-Backbone interact. energy: -2.016 local terms energy: -231.069069 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -529.256917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.256917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.256917 (E_RNA) where: Base-Base interactions energy: -301.562 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.818 local terms energy: -226.876500 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -330.719129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.719129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.719129 (E_RNA) where: Base-Base interactions energy: -157.447 where: short stacking energy: -85.407 Base-Backbone interact. energy: -0.713 local terms energy: -172.558618 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: 2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -307.331989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.331989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.331989 (E_RNA) where: Base-Base interactions energy: -127.333 where: short stacking energy: -79.582 Base-Backbone interact. energy: -0.992 local terms energy: -179.007506 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1050.760168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.760168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.760168 (E_RNA) where: Base-Base interactions energy: -716.546 where: short stacking energy: -316.811 Base-Backbone interact. energy: -1.807 local terms energy: -332.407150 where: bonds (distance) C4'-P energy: -61.854 bonds (distance) P-C4' energy: -63.191 flat angles C4'-P-C4' energy: -67.502 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -96.563 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1021.432489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.432489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.432489 (E_RNA) where: Base-Base interactions energy: -695.261 where: short stacking energy: -297.848 Base-Backbone interact. energy: -1.634 local terms energy: -324.536579 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -68.804 flat angles P-C4'-P energy: -49.820 tors. eta vs tors. theta energy: -83.602 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: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -961.594198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.594198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.594198 (E_RNA) where: Base-Base interactions energy: -658.541 where: short stacking energy: -274.927 Base-Backbone interact. energy: -0.879 local terms energy: -302.174685 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -63.847 flat angles P-C4'-P energy: -54.685 tors. eta vs tors. theta energy: -80.911 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: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -903.018811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.018811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.018811 (E_RNA) where: Base-Base interactions energy: -621.727 where: short stacking energy: -248.732 Base-Backbone interact. energy: -0.539 local terms energy: -280.752078 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -62.347 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -65.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -759.751391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.751391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.751391 (E_RNA) where: Base-Base interactions energy: -519.314 where: short stacking energy: -221.052 Base-Backbone interact. energy: 2.327 local terms energy: -242.764629 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -638.945689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.945689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.945689 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -204.290 Base-Backbone interact. energy: -1.235 local terms energy: -225.212154 where: bonds (distance) C4'-P energy: -63.935 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -558.796610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.796610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.796610 (E_RNA) where: Base-Base interactions energy: -335.710 where: short stacking energy: -154.553 Base-Backbone interact. energy: 0.809 local terms energy: -223.896085 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -520.657162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.657162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.657162 (E_RNA) where: Base-Base interactions energy: -320.787 where: short stacking energy: -149.678 Base-Backbone interact. energy: 0.144 local terms energy: -200.013667 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -376.237009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.237009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.237009 (E_RNA) where: Base-Base interactions energy: -207.494 where: short stacking energy: -104.589 Base-Backbone interact. energy: -0.123 local terms energy: -168.619515 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: 0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -289.386632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.386632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.386632 (E_RNA) where: Base-Base interactions energy: -129.326 where: short stacking energy: -86.198 Base-Backbone interact. energy: 1.024 local terms energy: -161.084753 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: 5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1053.754883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.754883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.754883 (E_RNA) where: Base-Base interactions energy: -724.701 where: short stacking energy: -331.782 Base-Backbone interact. energy: -1.996 local terms energy: -327.057634 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -56.838 flat angles C4'-P-C4' energy: -69.480 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -97.141 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: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1017.953926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.953926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.953926 (E_RNA) where: Base-Base interactions energy: -703.278 where: short stacking energy: -304.838 Base-Backbone interact. energy: -1.221 local terms energy: -313.454433 where: bonds (distance) C4'-P energy: -60.823 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -71.946 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -87.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -965.791924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.791924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.791924 (E_RNA) where: Base-Base interactions energy: -662.149 where: short stacking energy: -300.680 Base-Backbone interact. energy: 2.551 local terms energy: -306.193946 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -71.735 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -75.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -883.967272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.967272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.967272 (E_RNA) where: Base-Base interactions energy: -601.705 where: short stacking energy: -238.028 Base-Backbone interact. energy: 0.026 local terms energy: -282.288518 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -62.399 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -65.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -733.574959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.574959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.574959 (E_RNA) where: Base-Base interactions energy: -494.921 where: short stacking energy: -207.535 Base-Backbone interact. energy: 0.257 local terms energy: -238.910805 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -636.562386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.562386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.562386 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -187.288 Base-Backbone interact. energy: -1.654 local terms energy: -246.017313 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -588.553066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.553066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.553066 (E_RNA) where: Base-Base interactions energy: -359.213 where: short stacking energy: -175.514 Base-Backbone interact. energy: -1.688 local terms energy: -227.651883 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -62.879 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -503.737082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.737082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.737082 (E_RNA) where: Base-Base interactions energy: -303.630 where: short stacking energy: -163.015 Base-Backbone interact. energy: 0.056 local terms energy: -200.163782 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -340.940458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.940458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.940458 (E_RNA) where: Base-Base interactions energy: -177.227 where: short stacking energy: -101.309 Base-Backbone interact. energy: -0.802 local terms energy: -162.911200 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -23.686 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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -300.748806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.748806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.748806 (E_RNA) where: Base-Base interactions energy: -143.225 where: short stacking energy: -95.122 Base-Backbone interact. energy: 0.552 local terms energy: -158.076098 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -25.538 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: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1059.230407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.230407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.230407 (E_RNA) where: Base-Base interactions energy: -731.453 where: short stacking energy: -313.561 Base-Backbone interact. energy: -0.457 local terms energy: -327.319766 where: bonds (distance) C4'-P energy: -59.110 bonds (distance) P-C4' energy: -60.070 flat angles C4'-P-C4' energy: -66.993 flat angles P-C4'-P energy: -48.550 tors. eta vs tors. theta energy: -92.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1042.605133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.605133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.605133 (E_RNA) where: Base-Base interactions energy: -720.403 where: short stacking energy: -303.305 Base-Backbone interact. energy: -1.497 local terms energy: -320.704828 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -57.418 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -48.542 tors. eta vs tors. theta energy: -86.785 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: 129 Temperature: 1.000000 Total energy: -983.715360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.715360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.715360 (E_RNA) where: Base-Base interactions energy: -687.725 where: short stacking energy: -279.988 Base-Backbone interact. energy: 2.227 local terms energy: -298.217036 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -67.970 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -864.083248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.083248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.083248 (E_RNA) where: Base-Base interactions energy: -602.237 where: short stacking energy: -258.611 Base-Backbone interact. energy: 3.478 local terms energy: -265.324208 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -778.555717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.555717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.555717 (E_RNA) where: Base-Base interactions energy: -513.514 where: short stacking energy: -219.487 Base-Backbone interact. energy: -0.751 local terms energy: -264.291127 where: bonds (distance) C4'-P energy: -60.615 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -43.518 tors. eta vs tors. theta energy: -53.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -655.469516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.469516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.469516 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -207.121 Base-Backbone interact. energy: -0.365 local terms energy: -242.613997 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -52.284 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: 129 Temperature: 1.200000 Total energy: -570.308859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.308859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.308859 (E_RNA) where: Base-Base interactions energy: -327.967 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.754 local terms energy: -241.588323 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -41.752 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -514.691161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.691161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.691161 (E_RNA) where: Base-Base interactions energy: -304.237 where: short stacking energy: -164.459 Base-Backbone interact. energy: -1.306 local terms energy: -209.147846 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -335.154071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.154071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.154071 (E_RNA) where: Base-Base interactions energy: -161.171 where: short stacking energy: -110.926 Base-Backbone interact. energy: 0.116 local terms energy: -174.099322 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -315.418636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.418636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.418636 (E_RNA) where: Base-Base interactions energy: -163.071 where: short stacking energy: -108.600 Base-Backbone interact. energy: -0.821 local terms energy: -151.526457 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1043.669280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.669280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.669280 (E_RNA) where: Base-Base interactions energy: -727.943 where: short stacking energy: -320.796 Base-Backbone interact. energy: -1.387 local terms energy: -314.339440 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -59.404 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -48.669 tors. eta vs tors. theta energy: -89.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1044.944963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.944963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.944963 (E_RNA) where: Base-Base interactions energy: -709.786 where: short stacking energy: -306.628 Base-Backbone interact. energy: -1.312 local terms energy: -333.846753 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -59.085 flat angles C4'-P-C4' energy: -71.463 flat angles P-C4'-P energy: -51.712 tors. eta vs tors. theta energy: -94.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -976.180701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.180701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.180701 (E_RNA) where: Base-Base interactions energy: -670.733 where: short stacking energy: -289.789 Base-Backbone interact. energy: -1.589 local terms energy: -303.859368 where: bonds (distance) C4'-P energy: -56.985 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -80.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -846.600510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.600510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.600510 (E_RNA) where: Base-Base interactions energy: -571.572 where: short stacking energy: -257.360 Base-Backbone interact. energy: -2.471 local terms energy: -272.557484 where: bonds (distance) C4'-P energy: -62.145 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -62.145 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -57.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -744.373233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.373233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.373233 (E_RNA) where: Base-Base interactions energy: -499.300 where: short stacking energy: -221.736 Base-Backbone interact. energy: 2.171 local terms energy: -247.243960 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -49.779 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -643.045800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.045800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.045800 (E_RNA) where: Base-Base interactions energy: -413.455 where: short stacking energy: -187.336 Base-Backbone interact. energy: 0.707 local terms energy: -230.298329 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -44.293 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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -550.601559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.601559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.601559 (E_RNA) where: Base-Base interactions energy: -333.703 where: short stacking energy: -177.990 Base-Backbone interact. energy: -0.806 local terms energy: -216.092829 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -493.001070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.001070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.001070 (E_RNA) where: Base-Base interactions energy: -283.637 where: short stacking energy: -145.018 Base-Backbone interact. energy: -1.651 local terms energy: -207.713469 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -344.948012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.948012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.948012 (E_RNA) where: Base-Base interactions energy: -148.349 where: short stacking energy: -104.196 Base-Backbone interact. energy: -0.790 local terms energy: -195.808129 where: bonds (distance) C4'-P energy: -64.523 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -310.770551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.770551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.770551 (E_RNA) where: Base-Base interactions energy: -141.614 where: short stacking energy: -91.373 Base-Backbone interact. energy: -1.458 local terms energy: -167.698088 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: 6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1058.610588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.610588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.610588 (E_RNA) where: Base-Base interactions energy: -726.064 where: short stacking energy: -318.764 Base-Backbone interact. energy: -1.668 local terms energy: -330.879253 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -58.325 flat angles C4'-P-C4' energy: -69.761 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -95.053 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1040.995358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.995358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.995358 (E_RNA) where: Base-Base interactions energy: -728.387 where: short stacking energy: -337.407 Base-Backbone interact. energy: -3.282 local terms energy: -309.326676 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -68.008 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -96.600 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: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -967.846484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.846484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.846484 (E_RNA) where: Base-Base interactions energy: -679.576 where: short stacking energy: -285.821 Base-Backbone interact. energy: -2.545 local terms energy: -285.725623 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -44.073 tors. eta vs tors. theta energy: -80.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -856.812350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.812350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.812350 (E_RNA) where: Base-Base interactions energy: -586.060 where: short stacking energy: -231.295 Base-Backbone interact. energy: 1.063 local terms energy: -271.814764 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -59.599 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: 131 Temperature: 1.100000 Total energy: -776.255007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.255007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.255007 (E_RNA) where: Base-Base interactions energy: -509.949 where: short stacking energy: -235.583 Base-Backbone interact. energy: -0.706 local terms energy: -265.600934 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -618.666880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.666880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.666880 (E_RNA) where: Base-Base interactions energy: -395.177 where: short stacking energy: -184.023 Base-Backbone interact. energy: -2.593 local terms energy: -220.897035 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -552.402823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.402823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.402823 (E_RNA) where: Base-Base interactions energy: -322.148 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.023 local terms energy: -230.230906 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -26.864 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -500.010042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.010042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.010042 (E_RNA) where: Base-Base interactions energy: -306.800 where: short stacking energy: -161.115 Base-Backbone interact. energy: 0.593 local terms energy: -193.803578 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -355.223662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.223662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.223662 (E_RNA) where: Base-Base interactions energy: -162.892 where: short stacking energy: -91.543 Base-Backbone interact. energy: -1.312 local terms energy: -191.019739 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -32.981 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -257.046387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.046387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.046387 (E_RNA) where: Base-Base interactions energy: -95.049 where: short stacking energy: -60.235 Base-Backbone interact. energy: 4.134 local terms energy: -166.131715 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: 0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1047.088397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.088397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.088397 (E_RNA) where: Base-Base interactions energy: -730.658 where: short stacking energy: -318.505 Base-Backbone interact. energy: 1.282 local terms energy: -317.712629 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -63.605 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -88.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1029.332043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.332043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.332043 (E_RNA) where: Base-Base interactions energy: -698.338 where: short stacking energy: -314.114 Base-Backbone interact. energy: -1.367 local terms energy: -329.627811 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -62.821 flat angles C4'-P-C4' energy: -68.812 flat angles P-C4'-P energy: -48.051 tors. eta vs tors. theta energy: -95.160 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -964.315734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.315734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.315734 (E_RNA) where: Base-Base interactions energy: -666.710 where: short stacking energy: -299.765 Base-Backbone interact. energy: -1.386 local terms energy: -296.220379 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -79.764 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -865.428370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.428370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.428370 (E_RNA) where: Base-Base interactions energy: -591.610 where: short stacking energy: -245.541 Base-Backbone interact. energy: -1.470 local terms energy: -272.348835 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -62.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -741.128819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.128819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.128819 (E_RNA) where: Base-Base interactions energy: -476.640 where: short stacking energy: -186.705 Base-Backbone interact. energy: -1.859 local terms energy: -262.629472 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -623.950107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.950107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.950107 (E_RNA) where: Base-Base interactions energy: -378.956 where: short stacking energy: -189.441 Base-Backbone interact. energy: -3.094 local terms energy: -241.901001 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -560.087860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.087860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.087860 (E_RNA) where: Base-Base interactions energy: -330.934 where: short stacking energy: -143.763 Base-Backbone interact. energy: 0.429 local terms energy: -229.583017 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -527.777067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.777067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.777067 (E_RNA) where: Base-Base interactions energy: -319.984 where: short stacking energy: -171.646 Base-Backbone interact. energy: 1.028 local terms energy: -208.821569 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -28.556 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: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -348.667977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.667977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.667977 (E_RNA) where: Base-Base interactions energy: -166.948 where: short stacking energy: -78.617 Base-Backbone interact. energy: -1.321 local terms energy: -180.398192 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -26.621 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: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -270.882985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.882985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.882985 (E_RNA) where: Base-Base interactions energy: -109.365 where: short stacking energy: -78.582 Base-Backbone interact. energy: 4.243 local terms energy: -165.761077 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: 7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1057.215222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.215222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.215222 (E_RNA) where: Base-Base interactions energy: -741.746 where: short stacking energy: -327.967 Base-Backbone interact. energy: -1.582 local terms energy: -313.887235 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -73.491 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -90.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1037.267729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.267729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.267729 (E_RNA) where: Base-Base interactions energy: -713.749 where: short stacking energy: -323.137 Base-Backbone interact. energy: -2.152 local terms energy: -321.366009 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -71.535 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -94.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -991.288839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.288839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.288839 (E_RNA) where: Base-Base interactions energy: -687.440 where: short stacking energy: -281.548 Base-Backbone interact. energy: -0.221 local terms energy: -303.627765 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -49.093 tors. eta vs tors. theta energy: -77.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -866.430057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.430057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.430057 (E_RNA) where: Base-Base interactions energy: -589.337 where: short stacking energy: -240.493 Base-Backbone interact. energy: -2.768 local terms energy: -274.324666 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -65.933 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -61.309 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: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -754.356062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.356062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.356062 (E_RNA) where: Base-Base interactions energy: -497.449 where: short stacking energy: -204.271 Base-Backbone interact. energy: -3.074 local terms energy: -253.833398 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -633.859675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.859675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.859675 (E_RNA) where: Base-Base interactions energy: -402.469 where: short stacking energy: -181.918 Base-Backbone interact. energy: -0.925 local terms energy: -230.465549 where: bonds (distance) C4'-P energy: -62.043 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -545.604595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604595 (E_RNA) where: Base-Base interactions energy: -322.018 where: short stacking energy: -167.579 Base-Backbone interact. energy: 0.472 local terms energy: -224.058587 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -35.715 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: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -517.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.182531 (E_RNA) where: Base-Base interactions energy: -316.987 where: short stacking energy: -153.508 Base-Backbone interact. energy: 1.025 local terms energy: -201.220616 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -357.025783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.025783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.025783 (E_RNA) where: Base-Base interactions energy: -150.007 where: short stacking energy: -93.949 Base-Backbone interact. energy: -0.905 local terms energy: -206.113240 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -288.528671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.528671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.528671 (E_RNA) where: Base-Base interactions energy: -121.342 where: short stacking energy: -93.171 Base-Backbone interact. energy: 1.736 local terms energy: -168.922140 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1031.891059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.891059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.891059 (E_RNA) where: Base-Base interactions energy: -712.225 where: short stacking energy: -304.209 Base-Backbone interact. energy: 1.710 local terms energy: -321.376113 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -69.693 flat angles P-C4'-P energy: -52.702 tors. eta vs tors. theta energy: -91.458 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1036.466315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.466315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.466315 (E_RNA) where: Base-Base interactions energy: -702.977 where: short stacking energy: -307.256 Base-Backbone interact. energy: -2.299 local terms energy: -331.190812 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -67.009 flat angles C4'-P-C4' energy: -68.996 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -94.305 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: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -937.187589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.187589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.187589 (E_RNA) where: Base-Base interactions energy: -647.617 where: short stacking energy: -274.541 Base-Backbone interact. energy: -1.301 local terms energy: -288.269064 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -59.917 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -82.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -847.571478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.571478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.571478 (E_RNA) where: Base-Base interactions energy: -584.743 where: short stacking energy: -236.623 Base-Backbone interact. energy: 5.664 local terms energy: -268.492006 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -61.160 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -57.643 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: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -740.691303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.691303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.691303 (E_RNA) where: Base-Base interactions energy: -508.100 where: short stacking energy: -205.867 Base-Backbone interact. energy: -2.460 local terms energy: -230.131302 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -617.758129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.758129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.758129 (E_RNA) where: Base-Base interactions energy: -377.768 where: short stacking energy: -183.110 Base-Backbone interact. energy: -1.134 local terms energy: -238.855995 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -542.593696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.593696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.593696 (E_RNA) where: Base-Base interactions energy: -333.328 where: short stacking energy: -162.247 Base-Backbone interact. energy: -1.432 local terms energy: -207.834520 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -524.466458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.466458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.466458 (E_RNA) where: Base-Base interactions energy: -311.438 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.746 local terms energy: -212.282582 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -380.048521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.048521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.048521 (E_RNA) where: Base-Base interactions energy: -202.207 where: short stacking energy: -118.737 Base-Backbone interact. energy: 5.113 local terms energy: -182.954620 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -10.518 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: 134 Temperature: 1.350000 Total energy: -251.125081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.125081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.125081 (E_RNA) where: Base-Base interactions energy: -89.570 where: short stacking energy: -82.980 Base-Backbone interact. energy: -0.560 local terms energy: -160.995651 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -27.919 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: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1041.012490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.012490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.012490 (E_RNA) where: Base-Base interactions energy: -722.504 where: short stacking energy: -312.297 Base-Backbone interact. energy: -0.890 local terms energy: -317.617602 where: bonds (distance) C4'-P energy: -67.141 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -62.858 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -88.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1024.222875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.222875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.222875 (E_RNA) where: Base-Base interactions energy: -697.767 where: short stacking energy: -311.402 Base-Backbone interact. energy: -0.733 local terms energy: -325.723527 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -67.934 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -93.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -920.444959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.444959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.444959 (E_RNA) where: Base-Base interactions energy: -622.698 where: short stacking energy: -275.986 Base-Backbone interact. energy: -1.257 local terms energy: -296.490017 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -70.559 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -73.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -885.453036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.453036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.453036 (E_RNA) where: Base-Base interactions energy: -598.523 where: short stacking energy: -221.734 Base-Backbone interact. energy: -1.647 local terms energy: -285.283248 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -67.170 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -766.581345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.581345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.581345 (E_RNA) where: Base-Base interactions energy: -528.332 where: short stacking energy: -224.203 Base-Backbone interact. energy: -0.416 local terms energy: -237.833217 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -608.764767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.764767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.764767 (E_RNA) where: Base-Base interactions energy: -382.156 where: short stacking energy: -176.552 Base-Backbone interact. energy: -1.338 local terms energy: -225.270043 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -550.668120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.668120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.668120 (E_RNA) where: Base-Base interactions energy: -342.300 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.809 local terms energy: -207.559368 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -533.034590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.034590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.034590 (E_RNA) where: Base-Base interactions energy: -306.636 where: short stacking energy: -152.482 Base-Backbone interact. energy: -1.044 local terms energy: -225.355101 where: bonds (distance) C4'-P energy: -65.020 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -371.965244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.965244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.965244 (E_RNA) where: Base-Base interactions energy: -199.708 where: short stacking energy: -106.953 Base-Backbone interact. energy: 3.354 local terms energy: -175.610921 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -255.078659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.078659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.078659 (E_RNA) where: Base-Base interactions energy: -90.533 where: short stacking energy: -80.175 Base-Backbone interact. energy: -0.512 local terms energy: -164.032993 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1054.618161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.618161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.618161 (E_RNA) where: Base-Base interactions energy: -715.568 where: short stacking energy: -327.320 Base-Backbone interact. energy: -2.771 local terms energy: -336.279667 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -67.132 flat angles C4'-P-C4' energy: -69.853 flat angles P-C4'-P energy: -52.559 tors. eta vs tors. theta energy: -94.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1049.719099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.719099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.719099 (E_RNA) where: Base-Base interactions energy: -742.379 where: short stacking energy: -311.292 Base-Backbone interact. energy: 0.028 local terms energy: -307.368069 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -64.866 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -89.245 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -954.156334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.156334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.156334 (E_RNA) where: Base-Base interactions energy: -645.486 where: short stacking energy: -274.910 Base-Backbone interact. energy: 0.122 local terms energy: -308.792061 where: bonds (distance) C4'-P energy: -68.271 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -63.847 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -75.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -896.016256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.016256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.016256 (E_RNA) where: Base-Base interactions energy: -616.285 where: short stacking energy: -247.481 Base-Backbone interact. energy: -2.556 local terms energy: -277.176054 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -71.968 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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -794.610886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.610886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.610886 (E_RNA) where: Base-Base interactions energy: -543.483 where: short stacking energy: -219.659 Base-Backbone interact. energy: -2.667 local terms energy: -248.460355 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -45.916 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -635.757913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.757913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.757913 (E_RNA) where: Base-Base interactions energy: -387.889 where: short stacking energy: -195.939 Base-Backbone interact. energy: 1.115 local terms energy: -248.983952 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -59.173 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -518.010064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.010064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.010064 (E_RNA) where: Base-Base interactions energy: -296.688 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.237 local terms energy: -221.085693 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -32.308 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: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -507.736708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.736708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.736708 (E_RNA) where: Base-Base interactions energy: -294.529 where: short stacking energy: -136.348 Base-Backbone interact. energy: 0.931 local terms energy: -214.138909 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -295.576050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.576050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.576050 (E_RNA) where: Base-Base interactions energy: -126.514 where: short stacking energy: -80.555 Base-Backbone interact. energy: -1.387 local terms energy: -167.674666 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: 9.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -326.000473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.000473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.000473 (E_RNA) where: Base-Base interactions energy: -156.869 where: short stacking energy: -90.209 Base-Backbone interact. energy: 1.222 local terms energy: -170.353468 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -22.995 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1031.979415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.979415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.979415 (E_RNA) where: Base-Base interactions energy: -709.629 where: short stacking energy: -324.835 Base-Backbone interact. energy: -0.635 local terms energy: -321.715294 where: bonds (distance) C4'-P energy: -55.921 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -50.437 tors. eta vs tors. theta energy: -92.871 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: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1045.702112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.702112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.702112 (E_RNA) where: Base-Base interactions energy: -735.158 where: short stacking energy: -304.735 Base-Backbone interact. energy: -2.459 local terms energy: -308.084269 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -86.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -968.086591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.086591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.086591 (E_RNA) where: Base-Base interactions energy: -674.696 where: short stacking energy: -293.887 Base-Backbone interact. energy: -2.130 local terms energy: -291.259950 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -83.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -880.367689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.367689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.367689 (E_RNA) where: Base-Base interactions energy: -610.903 where: short stacking energy: -266.958 Base-Backbone interact. energy: -0.143 local terms energy: -269.322177 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -792.407937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.407937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.407937 (E_RNA) where: Base-Base interactions energy: -554.297 where: short stacking energy: -207.114 Base-Backbone interact. energy: -0.041 local terms energy: -238.070092 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -664.413313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.413313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.413313 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -204.319 Base-Backbone interact. energy: -0.243 local terms energy: -259.782050 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -45.781 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: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -556.268443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.268443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.268443 (E_RNA) where: Base-Base interactions energy: -322.910 where: short stacking energy: -169.259 Base-Backbone interact. energy: 0.992 local terms energy: -234.349827 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -546.782730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.782730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.782730 (E_RNA) where: Base-Base interactions energy: -323.748 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.598 local terms energy: -222.436666 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -59.525 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -292.444917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.444917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.444917 (E_RNA) where: Base-Base interactions energy: -120.577 where: short stacking energy: -91.960 Base-Backbone interact. energy: 1.444 local terms energy: -173.311352 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -32.436 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: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -347.606774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.606774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.606774 (E_RNA) where: Base-Base interactions energy: -187.316 where: short stacking energy: -103.329 Base-Backbone interact. energy: -1.836 local terms energy: -158.454547 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1043.747073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.747073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.747073 (E_RNA) where: Base-Base interactions energy: -713.686 where: short stacking energy: -314.144 Base-Backbone interact. energy: -1.098 local terms energy: -328.963650 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -66.324 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -49.264 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1018.026221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.026221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.026221 (E_RNA) where: Base-Base interactions energy: -719.251 where: short stacking energy: -305.437 Base-Backbone interact. energy: 4.195 local terms energy: -302.970490 where: bonds (distance) C4'-P energy: -61.876 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -65.629 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -84.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -984.452451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.452451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.452451 (E_RNA) where: Base-Base interactions energy: -671.122 where: short stacking energy: -316.668 Base-Backbone interact. energy: -1.896 local terms energy: -311.434088 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -84.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -858.130299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.130299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.130299 (E_RNA) where: Base-Base interactions energy: -597.585 where: short stacking energy: -261.946 Base-Backbone interact. energy: -2.885 local terms energy: -257.659990 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -77.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -819.888150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.888150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.888150 (E_RNA) where: Base-Base interactions energy: -560.136 where: short stacking energy: -231.781 Base-Backbone interact. energy: -1.903 local terms energy: -257.849135 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -61.045 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -53.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -662.811696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.811696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.811696 (E_RNA) where: Base-Base interactions energy: -417.653 where: short stacking energy: -211.896 Base-Backbone interact. energy: 0.945 local terms energy: -246.103680 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -60.654 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -48.581 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -588.753401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.753401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.753401 (E_RNA) where: Base-Base interactions energy: -353.399 where: short stacking energy: -182.625 Base-Backbone interact. energy: -1.884 local terms energy: -233.470351 where: bonds (distance) C4'-P energy: -57.254 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -37.740 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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -526.773525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.773525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.773525 (E_RNA) where: Base-Base interactions energy: -321.403 where: short stacking energy: -143.797 Base-Backbone interact. energy: -1.072 local terms energy: -204.298180 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -33.825 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: 138 Temperature: 1.300000 Total energy: -334.908273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.908273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.908273 (E_RNA) where: Base-Base interactions energy: -160.935 where: short stacking energy: -114.243 Base-Backbone interact. energy: 0.690 local terms energy: -174.664093 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -2.411 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -278.818051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.818051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.818051 (E_RNA) where: Base-Base interactions energy: -101.975 where: short stacking energy: -96.846 Base-Backbone interact. energy: -0.365 local terms energy: -176.478784 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: 3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1055.551650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.551650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.551650 (E_RNA) where: Base-Base interactions energy: -727.884 where: short stacking energy: -334.796 Base-Backbone interact. energy: -1.141 local terms energy: -326.527308 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -74.085 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -94.018 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: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1027.120027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.120027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.120027 (E_RNA) where: Base-Base interactions energy: -715.526 where: short stacking energy: -302.828 Base-Backbone interact. energy: -3.749 local terms energy: -307.844605 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -46.581 tors. eta vs tors. theta energy: -87.441 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: 139 Temperature: 1.000000 Total energy: -991.885792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.885792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.885792 (E_RNA) where: Base-Base interactions energy: -683.940 where: short stacking energy: -309.371 Base-Backbone interact. energy: -3.141 local terms energy: -304.804886 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -65.966 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -87.205 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -886.050377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.050377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.050377 (E_RNA) where: Base-Base interactions energy: -601.918 where: short stacking energy: -257.192 Base-Backbone interact. energy: -4.471 local terms energy: -279.661077 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -61.360 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -72.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -780.648380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.648380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.648380 (E_RNA) where: Base-Base interactions energy: -523.156 where: short stacking energy: -214.994 Base-Backbone interact. energy: -0.346 local terms energy: -257.146341 where: bonds (distance) C4'-P energy: -64.029 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -57.240 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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -688.162991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.162991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.162991 (E_RNA) where: Base-Base interactions energy: -456.127 where: short stacking energy: -200.471 Base-Backbone interact. energy: 1.562 local terms energy: -233.597760 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -35.671 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: 139 Temperature: 1.200000 Total energy: -589.405433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.405433 (E_RNA) where: Base-Base interactions energy: -365.725 where: short stacking energy: -188.091 Base-Backbone interact. energy: -2.009 local terms energy: -221.671084 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -530.512459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.512459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.512459 (E_RNA) where: Base-Base interactions energy: -313.961 where: short stacking energy: -143.254 Base-Backbone interact. energy: -1.426 local terms energy: -215.126032 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -325.969861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.969861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.969861 (E_RNA) where: Base-Base interactions energy: -153.809 where: short stacking energy: -97.469 Base-Backbone interact. energy: 2.590 local terms energy: -174.750424 where: bonds (distance) C4'-P energy: -60.917 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: 8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -262.962563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.962563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.962563 (E_RNA) where: Base-Base interactions energy: -100.877 where: short stacking energy: -81.561 Base-Backbone interact. energy: 0.042 local terms energy: -162.128161 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: 9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1060.214516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.214516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.214516 (E_RNA) where: Base-Base interactions energy: -733.700 where: short stacking energy: -317.726 Base-Backbone interact. energy: -0.219 local terms energy: -326.295834 where: bonds (distance) C4'-P energy: -58.704 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -66.791 flat angles P-C4'-P energy: -49.545 tors. eta vs tors. theta energy: -91.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1022.674760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.674760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.674760 (E_RNA) where: Base-Base interactions energy: -704.089 where: short stacking energy: -299.973 Base-Backbone interact. energy: -1.997 local terms energy: -316.588944 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -66.520 flat angles P-C4'-P energy: -48.501 tors. eta vs tors. theta energy: -87.014 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -960.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.959812 (E_RNA) where: Base-Base interactions energy: -669.332 where: short stacking energy: -281.745 Base-Backbone interact. energy: -1.434 local terms energy: -290.193315 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -65.924 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -80.283 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -850.325944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.325944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.325944 (E_RNA) where: Base-Base interactions energy: -583.734 where: short stacking energy: -240.416 Base-Backbone interact. energy: 0.382 local terms energy: -266.973706 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -61.539 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -61.171 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: 140 Temperature: 1.100000 Total energy: -777.802502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.802502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.802502 (E_RNA) where: Base-Base interactions energy: -508.125 where: short stacking energy: -216.391 Base-Backbone interact. energy: -1.519 local terms energy: -268.158705 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -58.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -722.488376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.488376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.488376 (E_RNA) where: Base-Base interactions energy: -455.638 where: short stacking energy: -210.304 Base-Backbone interact. energy: -2.077 local terms energy: -264.773348 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -54.025 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -539.783801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.783801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.783801 (E_RNA) where: Base-Base interactions energy: -335.368 where: short stacking energy: -164.324 Base-Backbone interact. energy: -1.700 local terms energy: -202.715819 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -40.820 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: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -593.662925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.662925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.662925 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -176.021 Base-Backbone interact. energy: -1.051 local terms energy: -207.744942 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -39.605 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: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -331.415508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.415508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.415508 (E_RNA) where: Base-Base interactions energy: -153.335 where: short stacking energy: -75.332 Base-Backbone interact. energy: -1.103 local terms energy: -176.977531 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -22.986 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: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -282.902513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.902513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.902513 (E_RNA) where: Base-Base interactions energy: -113.449 where: short stacking energy: -75.562 Base-Backbone interact. energy: -1.948 local terms energy: -167.506099 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -26.446 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1054.063484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.063484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.063484 (E_RNA) where: Base-Base interactions energy: -719.423 where: short stacking energy: -334.002 Base-Backbone interact. energy: -2.602 local terms energy: -332.037943 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -68.736 flat angles P-C4'-P energy: -54.139 tors. eta vs tors. theta energy: -93.893 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: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -977.078533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.078533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.078533 (E_RNA) where: Base-Base interactions energy: -668.435 where: short stacking energy: -285.775 Base-Backbone interact. energy: -2.072 local terms energy: -306.571726 where: bonds (distance) C4'-P energy: -55.990 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -83.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -998.716247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.716247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.716247 (E_RNA) where: Base-Base interactions energy: -700.228 where: short stacking energy: -302.226 Base-Backbone interact. energy: -1.529 local terms energy: -296.958845 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -65.755 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -91.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -834.891926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.891926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.891926 (E_RNA) where: Base-Base interactions energy: -577.261 where: short stacking energy: -256.562 Base-Backbone interact. energy: -2.155 local terms energy: -255.475226 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -57.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -792.269030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.269030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.269030 (E_RNA) where: Base-Base interactions energy: -527.683 where: short stacking energy: -233.385 Base-Backbone interact. energy: -1.553 local terms energy: -263.033106 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -68.762 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -720.869145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.869145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.869145 (E_RNA) where: Base-Base interactions energy: -480.267 where: short stacking energy: -211.598 Base-Backbone interact. energy: -1.154 local terms energy: -239.447921 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -533.930267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.930267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.930267 (E_RNA) where: Base-Base interactions energy: -306.415 where: short stacking energy: -164.112 Base-Backbone interact. energy: 3.200 local terms energy: -230.715332 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -60.347 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -36.971 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -575.631645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.631645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.631645 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.764 local terms energy: -213.940314 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -334.472552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.472552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.472552 (E_RNA) where: Base-Base interactions energy: -164.233 where: short stacking energy: -94.198 Base-Backbone interact. energy: -0.839 local terms energy: -169.400160 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: 3.368 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: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -322.789973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.789973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.789973 (E_RNA) where: Base-Base interactions energy: -140.828 where: short stacking energy: -95.086 Base-Backbone interact. energy: 4.862 local terms energy: -186.823407 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -58.637 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -32.663 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1076.670084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.670084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.670084 (E_RNA) where: Base-Base interactions energy: -730.952 where: short stacking energy: -326.920 Base-Backbone interact. energy: -3.311 local terms energy: -342.407087 where: bonds (distance) C4'-P energy: -59.994 bonds (distance) P-C4' energy: -67.904 flat angles C4'-P-C4' energy: -70.648 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -100.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -990.006542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.006542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.006542 (E_RNA) where: Base-Base interactions energy: -677.118 where: short stacking energy: -293.225 Base-Backbone interact. energy: -1.793 local terms energy: -311.095385 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -67.987 flat angles P-C4'-P energy: -47.809 tors. eta vs tors. theta energy: -83.432 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -989.300414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.300414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.300414 (E_RNA) where: Base-Base interactions energy: -680.315 where: short stacking energy: -283.635 Base-Backbone interact. energy: 1.646 local terms energy: -310.631487 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -66.978 flat angles P-C4'-P energy: -50.181 tors. eta vs tors. theta energy: -83.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -901.243100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.243100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.243100 (E_RNA) where: Base-Base interactions energy: -619.622 where: short stacking energy: -276.306 Base-Backbone interact. energy: -1.676 local terms energy: -279.945168 where: bonds (distance) C4'-P energy: -59.073 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -70.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -770.436717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.436717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.436717 (E_RNA) where: Base-Base interactions energy: -518.634 where: short stacking energy: -247.344 Base-Backbone interact. energy: -2.387 local terms energy: -249.415646 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -773.929725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.929725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.929725 (E_RNA) where: Base-Base interactions energy: -515.636 where: short stacking energy: -235.177 Base-Backbone interact. energy: 0.603 local terms energy: -258.896782 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -567.464004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.464004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.464004 (E_RNA) where: Base-Base interactions energy: -336.603 where: short stacking energy: -176.583 Base-Backbone interact. energy: -0.838 local terms energy: -230.022928 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -32.668 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -582.098442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.098442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.098442 (E_RNA) where: Base-Base interactions energy: -357.537 where: short stacking energy: -178.791 Base-Backbone interact. energy: 0.152 local terms energy: -224.714347 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -59.493 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -39.792 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: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -335.924654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.924654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.924654 (E_RNA) where: Base-Base interactions energy: -146.327 where: short stacking energy: -99.896 Base-Backbone interact. energy: -1.534 local terms energy: -188.064113 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -323.398776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.398776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.398776 (E_RNA) where: Base-Base interactions energy: -138.533 where: short stacking energy: -95.725 Base-Backbone interact. energy: 5.405 local terms energy: -190.269944 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -11.519 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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1056.761130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.761130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.761130 (E_RNA) where: Base-Base interactions energy: -729.327 where: short stacking energy: -319.558 Base-Backbone interact. energy: -2.590 local terms energy: -324.843920 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -60.994 flat angles C4'-P-C4' energy: -67.579 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -91.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1012.935476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.935476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.935476 (E_RNA) where: Base-Base interactions energy: -705.814 where: short stacking energy: -294.544 Base-Backbone interact. energy: -2.180 local terms energy: -304.941891 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -63.638 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -87.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -996.468131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.468131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.468131 (E_RNA) where: Base-Base interactions energy: -684.891 where: short stacking energy: -284.431 Base-Backbone interact. energy: -2.005 local terms energy: -309.572666 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -68.281 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -85.593 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: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -894.628206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.628206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.628206 (E_RNA) where: Base-Base interactions energy: -604.870 where: short stacking energy: -241.328 Base-Backbone interact. energy: 0.214 local terms energy: -289.972243 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -69.194 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -761.434410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.434410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.434410 (E_RNA) where: Base-Base interactions energy: -498.801 where: short stacking energy: -223.837 Base-Backbone interact. energy: 1.071 local terms energy: -263.704657 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -752.419139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.419139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.419139 (E_RNA) where: Base-Base interactions energy: -509.536 where: short stacking energy: -234.334 Base-Backbone interact. energy: 1.862 local terms energy: -244.744540 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -57.678 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: 143 Temperature: 1.200000 Total energy: -542.543825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.543825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.543825 (E_RNA) where: Base-Base interactions energy: -312.242 where: short stacking energy: -161.783 Base-Backbone interact. energy: -1.308 local terms energy: -228.993631 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -63.667 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -34.794 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: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -571.117826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.117826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.117826 (E_RNA) where: Base-Base interactions energy: -354.867 where: short stacking energy: -168.712 Base-Backbone interact. energy: -1.281 local terms energy: -214.969623 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -351.168661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.168661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.168661 (E_RNA) where: Base-Base interactions energy: -180.096 where: short stacking energy: -124.769 Base-Backbone interact. energy: -0.495 local terms energy: -170.578154 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -11.103 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: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -332.938130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.938130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.938130 (E_RNA) where: Base-Base interactions energy: -172.640 where: short stacking energy: -97.060 Base-Backbone interact. energy: 1.174 local terms energy: -161.471699 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1068.020460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.020460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.020460 (E_RNA) where: Base-Base interactions energy: -724.089 where: short stacking energy: -319.236 Base-Backbone interact. energy: -3.232 local terms energy: -340.699884 where: bonds (distance) C4'-P energy: -64.488 bonds (distance) P-C4' energy: -61.967 flat angles C4'-P-C4' energy: -71.186 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -98.484 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -995.768000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.768000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.768000 (E_RNA) where: Base-Base interactions energy: -673.860 where: short stacking energy: -283.388 Base-Backbone interact. energy: -1.254 local terms energy: -320.654402 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -58.754 flat angles C4'-P-C4' energy: -68.430 flat angles P-C4'-P energy: -47.752 tors. eta vs tors. theta energy: -80.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1006.646541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.646541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.646541 (E_RNA) where: Base-Base interactions energy: -692.907 where: short stacking energy: -282.784 Base-Backbone interact. energy: -2.247 local terms energy: -311.492096 where: bonds (distance) C4'-P energy: -58.498 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -68.403 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -80.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -887.799513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.799513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.799513 (E_RNA) where: Base-Base interactions energy: -610.683 where: short stacking energy: -243.724 Base-Backbone interact. energy: -2.188 local terms energy: -274.928908 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -73.432 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: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -789.389590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.389590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.389590 (E_RNA) where: Base-Base interactions energy: -495.428 where: short stacking energy: -228.508 Base-Backbone interact. energy: -3.037 local terms energy: -290.924891 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -65.721 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -734.706988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.706988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.706988 (E_RNA) where: Base-Base interactions energy: -514.467 where: short stacking energy: -226.854 Base-Backbone interact. energy: -1.036 local terms energy: -219.203662 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -600.496810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.496810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.496810 (E_RNA) where: Base-Base interactions energy: -379.985 where: short stacking energy: -189.280 Base-Backbone interact. energy: 0.171 local terms energy: -220.682786 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -472.896521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.896521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.896521 (E_RNA) where: Base-Base interactions energy: -277.439 where: short stacking energy: -130.348 Base-Backbone interact. energy: 2.365 local terms energy: -197.822261 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -378.503772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.503772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.503772 (E_RNA) where: Base-Base interactions energy: -195.120 where: short stacking energy: -122.033 Base-Backbone interact. energy: -2.295 local terms energy: -181.088720 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -296.824185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.824185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.824185 (E_RNA) where: Base-Base interactions energy: -126.236 where: short stacking energy: -89.885 Base-Backbone interact. energy: -1.200 local terms energy: -169.388343 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1047.995474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.995474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.995474 (E_RNA) where: Base-Base interactions energy: -707.055 where: short stacking energy: -326.341 Base-Backbone interact. energy: -0.412 local terms energy: -340.527546 where: bonds (distance) C4'-P energy: -63.131 bonds (distance) P-C4' energy: -64.546 flat angles C4'-P-C4' energy: -73.759 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -97.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1032.273094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.273094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.273094 (E_RNA) where: Base-Base interactions energy: -700.503 where: short stacking energy: -300.214 Base-Backbone interact. energy: -2.704 local terms energy: -329.065990 where: bonds (distance) C4'-P energy: -57.253 bonds (distance) P-C4' energy: -64.818 flat angles C4'-P-C4' energy: -75.324 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -83.636 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: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -958.409901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.409901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.409901 (E_RNA) where: Base-Base interactions energy: -672.145 where: short stacking energy: -278.322 Base-Backbone interact. energy: -2.713 local terms energy: -283.551697 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -67.194 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -74.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -899.063402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.063402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.063402 (E_RNA) where: Base-Base interactions energy: -619.979 where: short stacking energy: -277.301 Base-Backbone interact. energy: 1.522 local terms energy: -280.607183 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -62.917 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -75.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -762.178152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.178152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.178152 (E_RNA) where: Base-Base interactions energy: -489.908 where: short stacking energy: -220.071 Base-Backbone interact. energy: -1.685 local terms energy: -270.585403 where: bonds (distance) C4'-P energy: -54.279 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -63.735 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -58.973 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: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -716.824427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.824427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.824427 (E_RNA) where: Base-Base interactions energy: -461.913 where: short stacking energy: -227.370 Base-Backbone interact. energy: -1.059 local terms energy: -253.852375 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -60.121 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -614.157171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.157171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.157171 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -182.152 Base-Backbone interact. energy: 2.083 local terms energy: -240.942998 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -447.621317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.621317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.621317 (E_RNA) where: Base-Base interactions energy: -246.401 where: short stacking energy: -134.395 Base-Backbone interact. energy: 0.610 local terms energy: -201.830000 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -364.518364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.518364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.518364 (E_RNA) where: Base-Base interactions energy: -183.098 where: short stacking energy: -112.462 Base-Backbone interact. energy: 2.210 local terms energy: -183.630718 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -28.311 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -280.046638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.046638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.046638 (E_RNA) where: Base-Base interactions energy: -104.816 where: short stacking energy: -67.287 Base-Backbone interact. energy: -1.677 local terms energy: -173.553444 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1044.498015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.498015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.498015 (E_RNA) where: Base-Base interactions energy: -706.699 where: short stacking energy: -319.745 Base-Backbone interact. energy: -0.604 local terms energy: -337.194856 where: bonds (distance) C4'-P energy: -64.788 bonds (distance) P-C4' energy: -62.314 flat angles C4'-P-C4' energy: -68.451 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -96.914 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: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1042.356265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.356265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.356265 (E_RNA) where: Base-Base interactions energy: -720.754 where: short stacking energy: -326.148 Base-Backbone interact. energy: -1.508 local terms energy: -320.093926 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -64.467 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -97.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -966.552096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.552096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.552096 (E_RNA) where: Base-Base interactions energy: -682.421 where: short stacking energy: -280.656 Base-Backbone interact. energy: -1.054 local terms energy: -283.076387 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -62.258 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -72.374 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -870.688986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.688986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.688986 (E_RNA) where: Base-Base interactions energy: -595.180 where: short stacking energy: -258.129 Base-Backbone interact. energy: 0.077 local terms energy: -275.586137 where: bonds (distance) C4'-P energy: -57.635 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -758.821782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.821782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.821782 (E_RNA) where: Base-Base interactions energy: -498.298 where: short stacking energy: -228.891 Base-Backbone interact. energy: -1.772 local terms energy: -258.751090 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -664.041013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.041013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.041013 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -172.781 Base-Backbone interact. energy: -1.954 local terms energy: -246.077934 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -61.861 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -645.145563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.145563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.145563 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -191.295 Base-Backbone interact. energy: 0.896 local terms energy: -219.492573 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -498.754673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.754673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.754673 (E_RNA) where: Base-Base interactions energy: -307.727 where: short stacking energy: -145.503 Base-Backbone interact. energy: -1.158 local terms energy: -189.869511 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -376.233601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.233601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.233601 (E_RNA) where: Base-Base interactions energy: -187.603 where: short stacking energy: -119.683 Base-Backbone interact. energy: 4.493 local terms energy: -193.123877 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -9.419 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: 146 Temperature: 1.350000 Total energy: -253.332571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.332571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.332571 (E_RNA) where: Base-Base interactions energy: -100.318 where: short stacking energy: -85.620 Base-Backbone interact. energy: 0.807 local terms energy: -153.821439 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: 8.224 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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1048.385382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.385382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.385382 (E_RNA) where: Base-Base interactions energy: -722.944 where: short stacking energy: -313.035 Base-Backbone interact. energy: -1.301 local terms energy: -324.139463 where: bonds (distance) C4'-P energy: -63.320 bonds (distance) P-C4' energy: -66.025 flat angles C4'-P-C4' energy: -71.065 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -84.423 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: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1023.591610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.591610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.591610 (E_RNA) where: Base-Base interactions energy: -678.471 where: short stacking energy: -309.979 Base-Backbone interact. energy: 0.371 local terms energy: -345.491446 where: bonds (distance) C4'-P energy: -66.587 bonds (distance) P-C4' energy: -64.999 flat angles C4'-P-C4' energy: -71.054 flat angles P-C4'-P energy: -47.587 tors. eta vs tors. theta energy: -95.264 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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -942.449019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.449019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.449019 (E_RNA) where: Base-Base interactions energy: -652.862 where: short stacking energy: -281.185 Base-Backbone interact. energy: -2.063 local terms energy: -287.524074 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -65.087 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -74.727 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -852.243219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.243219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.243219 (E_RNA) where: Base-Base interactions energy: -593.224 where: short stacking energy: -234.896 Base-Backbone interact. energy: -1.902 local terms energy: -257.116927 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -59.701 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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -768.394667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.394667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.394667 (E_RNA) where: Base-Base interactions energy: -506.448 where: short stacking energy: -226.450 Base-Backbone interact. energy: -1.507 local terms energy: -260.439473 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -628.232597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.232597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.232597 (E_RNA) where: Base-Base interactions energy: -412.835 where: short stacking energy: -178.205 Base-Backbone interact. energy: 0.600 local terms energy: -215.997614 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -656.773058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.773058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.773058 (E_RNA) where: Base-Base interactions energy: -415.850 where: short stacking energy: -171.034 Base-Backbone interact. energy: -3.000 local terms energy: -237.922837 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -60.772 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -543.691564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.691564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.691564 (E_RNA) where: Base-Base interactions energy: -342.095 where: short stacking energy: -154.471 Base-Backbone interact. energy: -1.457 local terms energy: -200.140092 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -27.222 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: 147 Temperature: 1.300000 Total energy: -381.231581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.231581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.231581 (E_RNA) where: Base-Base interactions energy: -181.656 where: short stacking energy: -118.326 Base-Backbone interact. energy: -0.707 local terms energy: -198.869134 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -260.285217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.285217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.285217 (E_RNA) where: Base-Base interactions energy: -93.180 where: short stacking energy: -76.407 Base-Backbone interact. energy: -0.783 local terms energy: -166.321737 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: 1.186 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: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1049.221183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.221183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.221183 (E_RNA) where: Base-Base interactions energy: -708.942 where: short stacking energy: -311.912 Base-Backbone interact. energy: -1.588 local terms energy: -338.691585 where: bonds (distance) C4'-P energy: -64.021 bonds (distance) P-C4' energy: -62.039 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -97.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1042.198384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.198384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.198384 (E_RNA) where: Base-Base interactions energy: -721.168 where: short stacking energy: -300.871 Base-Backbone interact. energy: -2.572 local terms energy: -318.457966 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -65.466 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -90.022 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -941.813541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.813541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.813541 (E_RNA) where: Base-Base interactions energy: -649.754 where: short stacking energy: -264.604 Base-Backbone interact. energy: 0.815 local terms energy: -292.873860 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -70.599 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -840.089678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.089678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.089678 (E_RNA) where: Base-Base interactions energy: -570.724 where: short stacking energy: -232.277 Base-Backbone interact. energy: 2.786 local terms energy: -272.151775 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -61.426 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -737.473703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.473703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.473703 (E_RNA) where: Base-Base interactions energy: -480.140 where: short stacking energy: -203.923 Base-Backbone interact. energy: -1.329 local terms energy: -256.005301 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -60.104 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -677.409770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.409770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.409770 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -185.920 Base-Backbone interact. energy: -1.608 local terms energy: -244.093562 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -640.948123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.948123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.948123 (E_RNA) where: Base-Base interactions energy: -403.619 where: short stacking energy: -165.806 Base-Backbone interact. energy: -1.367 local terms energy: -235.961409 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -523.575832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.575832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.575832 (E_RNA) where: Base-Base interactions energy: -315.581 where: short stacking energy: -146.875 Base-Backbone interact. energy: 1.658 local terms energy: -209.652576 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -354.569768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.569768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.569768 (E_RNA) where: Base-Base interactions energy: -152.886 where: short stacking energy: -83.525 Base-Backbone interact. energy: 4.065 local terms energy: -205.748520 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -11.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -291.485064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.485064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.485064 (E_RNA) where: Base-Base interactions energy: -124.531 where: short stacking energy: -72.723 Base-Backbone interact. energy: 3.966 local terms energy: -170.919802 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: 0.518 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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1055.831309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.831309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.831309 (E_RNA) where: Base-Base interactions energy: -726.369 where: short stacking energy: -328.542 Base-Backbone interact. energy: -1.093 local terms energy: -328.369920 where: bonds (distance) C4'-P energy: -64.303 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -68.046 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -90.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1023.653353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.653353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.653353 (E_RNA) where: Base-Base interactions energy: -699.650 where: short stacking energy: -290.053 Base-Backbone interact. energy: -2.036 local terms energy: -321.966735 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -65.808 flat angles C4'-P-C4' energy: -71.607 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -91.836 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: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -951.786030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.786030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.786030 (E_RNA) where: Base-Base interactions energy: -669.546 where: short stacking energy: -288.560 Base-Backbone interact. energy: -1.833 local terms energy: -280.406998 where: bonds (distance) C4'-P energy: -61.629 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -81.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -864.751543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.751543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.751543 (E_RNA) where: Base-Base interactions energy: -598.900 where: short stacking energy: -259.685 Base-Backbone interact. energy: -1.933 local terms energy: -263.918690 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -63.923 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -76.720 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: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -702.404211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.404211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.404211 (E_RNA) where: Base-Base interactions energy: -472.808 where: short stacking energy: -206.869 Base-Backbone interact. energy: -0.709 local terms energy: -228.887312 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -59.994 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -674.204696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.204696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.204696 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -192.328 Base-Backbone interact. energy: -1.175 local terms energy: -244.229704 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -59.357 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -38.233 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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -618.669359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.669359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.669359 (E_RNA) where: Base-Base interactions energy: -404.288 where: short stacking energy: -181.303 Base-Backbone interact. energy: 0.304 local terms energy: -214.685692 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -25.627 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: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -552.766758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.766758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.766758 (E_RNA) where: Base-Base interactions energy: -355.847 where: short stacking energy: -147.437 Base-Backbone interact. energy: 2.540 local terms energy: -199.460404 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -363.726178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.726178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.726178 (E_RNA) where: Base-Base interactions energy: -175.998 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.162 local terms energy: -187.565985 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -39.977 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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -318.072731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.072731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.072731 (E_RNA) where: Base-Base interactions energy: -127.792 where: short stacking energy: -80.177 Base-Backbone interact. energy: -2.277 local terms energy: -188.003909 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -61.383 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -7.238 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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1048.699319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.699319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.699319 (E_RNA) where: Base-Base interactions energy: -722.600 where: short stacking energy: -326.118 Base-Backbone interact. energy: -0.674 local terms energy: -325.425401 where: bonds (distance) C4'-P energy: -60.016 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -98.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1046.538500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.538500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.538500 (E_RNA) where: Base-Base interactions energy: -723.099 where: short stacking energy: -307.899 Base-Backbone interact. energy: -2.473 local terms energy: -320.966801 where: bonds (distance) C4'-P energy: -59.058 bonds (distance) P-C4' energy: -61.726 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -45.646 tors. eta vs tors. theta energy: -88.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -975.228025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.228025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.228025 (E_RNA) where: Base-Base interactions energy: -683.735 where: short stacking energy: -264.597 Base-Backbone interact. energy: -0.297 local terms energy: -291.195493 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -64.641 flat angles P-C4'-P energy: -46.645 tors. eta vs tors. theta energy: -77.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -852.844166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.844166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.844166 (E_RNA) where: Base-Base interactions energy: -561.277 where: short stacking energy: -239.087 Base-Backbone interact. energy: -0.723 local terms energy: -290.844501 where: bonds (distance) C4'-P energy: -58.843 bonds (distance) P-C4' energy: -70.948 flat angles C4'-P-C4' energy: -60.738 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -63.031 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: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -736.160423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.160423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.160423 (E_RNA) where: Base-Base interactions energy: -478.635 where: short stacking energy: -208.572 Base-Backbone interact. energy: -2.494 local terms energy: -255.031393 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -51.085 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -653.491410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.491410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.491410 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -187.549 Base-Backbone interact. energy: 0.480 local terms energy: -233.277369 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -64.684 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -655.522838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.522838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.522838 (E_RNA) where: Base-Base interactions energy: -442.447 where: short stacking energy: -203.802 Base-Backbone interact. energy: -0.081 local terms energy: -212.995247 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -526.008146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.008146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.008146 (E_RNA) where: Base-Base interactions energy: -333.100 where: short stacking energy: -162.371 Base-Backbone interact. energy: -1.229 local terms energy: -191.678883 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -366.141026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.141026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.141026 (E_RNA) where: Base-Base interactions energy: -186.120 where: short stacking energy: -113.298 Base-Backbone interact. energy: -1.772 local terms energy: -178.248706 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -308.592478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.592478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.592478 (E_RNA) where: Base-Base interactions energy: -129.311 where: short stacking energy: -78.537 Base-Backbone interact. energy: -0.181 local terms energy: -179.100910 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1053.105993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.105993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.105993 (E_RNA) where: Base-Base interactions energy: -723.426 where: short stacking energy: -320.548 Base-Backbone interact. energy: -3.007 local terms energy: -326.673214 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -72.513 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -91.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1039.887915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.887915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.887915 (E_RNA) where: Base-Base interactions energy: -726.638 where: short stacking energy: -307.017 Base-Backbone interact. energy: -2.448 local terms energy: -310.801679 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -88.108 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: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -937.113805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.113805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.113805 (E_RNA) where: Base-Base interactions energy: -631.008 where: short stacking energy: -258.323 Base-Backbone interact. energy: 0.207 local terms energy: -306.312250 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -60.540 flat angles C4'-P-C4' energy: -69.171 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -75.317 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -882.007636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.007636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.007636 (E_RNA) where: Base-Base interactions energy: -600.076 where: short stacking energy: -266.953 Base-Backbone interact. energy: 0.931 local terms energy: -282.863313 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -765.010157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.010157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.010157 (E_RNA) where: Base-Base interactions energy: -500.305 where: short stacking energy: -235.949 Base-Backbone interact. energy: -0.385 local terms energy: -264.320439 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -59.428 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -645.577899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.577899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.577899 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -181.696 Base-Backbone interact. energy: -1.572 local terms energy: -216.167308 where: bonds (distance) C4'-P energy: -59.295 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -666.695629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.695629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.695629 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -183.307 Base-Backbone interact. energy: -1.817 local terms energy: -245.242587 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -549.591843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.591843 (E_RNA) where: Base-Base interactions energy: -355.693 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.653 local terms energy: -193.245869 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -14.864 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: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -327.702008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.702008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.702008 (E_RNA) where: Base-Base interactions energy: -145.316 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.624 local terms energy: -181.762381 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -378.463849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.463849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.463849 (E_RNA) where: Base-Base interactions energy: -193.566 where: short stacking energy: -118.904 Base-Backbone interact. energy: -1.473 local terms energy: -183.424814 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1037.666487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.666487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.666487 (E_RNA) where: Base-Base interactions energy: -707.838 where: short stacking energy: -322.802 Base-Backbone interact. energy: -2.293 local terms energy: -327.535396 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -68.178 flat angles P-C4'-P energy: -51.486 tors. eta vs tors. theta energy: -94.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1052.632660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.632660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.632660 (E_RNA) where: Base-Base interactions energy: -727.181 where: short stacking energy: -304.381 Base-Backbone interact. energy: -1.130 local terms energy: -324.321438 where: bonds (distance) C4'-P energy: -60.654 bonds (distance) P-C4' energy: -61.616 flat angles C4'-P-C4' energy: -65.029 flat angles P-C4'-P energy: -48.788 tors. eta vs tors. theta energy: -88.235 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -983.691674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.691674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.691674 (E_RNA) where: Base-Base interactions energy: -678.222 where: short stacking energy: -287.056 Base-Backbone interact. energy: -2.001 local terms energy: -303.468002 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -67.093 flat angles C4'-P-C4' energy: -66.223 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -73.485 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: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -843.522236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.522236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.522236 (E_RNA) where: Base-Base interactions energy: -563.258 where: short stacking energy: -251.347 Base-Backbone interact. energy: -1.948 local terms energy: -278.315678 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -775.730028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.730028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.730028 (E_RNA) where: Base-Base interactions energy: -504.382 where: short stacking energy: -240.968 Base-Backbone interact. energy: -0.434 local terms energy: -270.913958 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -61.671 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: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -659.981649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.981649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.981649 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -197.026 Base-Backbone interact. energy: -0.959 local terms energy: -236.368269 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -694.570580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.570580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.570580 (E_RNA) where: Base-Base interactions energy: -445.300 where: short stacking energy: -190.379 Base-Backbone interact. energy: -2.348 local terms energy: -246.922992 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -549.358064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.358064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.358064 (E_RNA) where: Base-Base interactions energy: -338.346 where: short stacking energy: -144.178 Base-Backbone interact. energy: -1.568 local terms energy: -209.443727 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -330.297835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.297835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.297835 (E_RNA) where: Base-Base interactions energy: -137.659 where: short stacking energy: -85.395 Base-Backbone interact. energy: -0.641 local terms energy: -191.997076 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -65.533 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -305.091328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.091328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.091328 (E_RNA) where: Base-Base interactions energy: -135.352 where: short stacking energy: -98.927 Base-Backbone interact. energy: 1.346 local terms energy: -171.085259 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1033.045974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.045974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.045974 (E_RNA) where: Base-Base interactions energy: -713.444 where: short stacking energy: -330.259 Base-Backbone interact. energy: -1.357 local terms energy: -318.244181 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -70.419 flat angles P-C4'-P energy: -53.071 tors. eta vs tors. theta energy: -88.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1043.987234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.987234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.987234 (E_RNA) where: Base-Base interactions energy: -722.157 where: short stacking energy: -302.259 Base-Backbone interact. energy: -0.502 local terms energy: -321.327909 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -60.253 flat angles C4'-P-C4' energy: -72.321 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -94.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -966.079067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.079067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.079067 (E_RNA) where: Base-Base interactions energy: -650.010 where: short stacking energy: -289.485 Base-Backbone interact. energy: 0.610 local terms energy: -316.679876 where: bonds (distance) C4'-P energy: -63.378 bonds (distance) P-C4' energy: -62.384 flat angles C4'-P-C4' energy: -63.361 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -84.626 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: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -843.599984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.599984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.599984 (E_RNA) where: Base-Base interactions energy: -571.824 where: short stacking energy: -246.244 Base-Backbone interact. energy: -0.193 local terms energy: -271.583378 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -67.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -757.401091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.401091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.401091 (E_RNA) where: Base-Base interactions energy: -510.359 where: short stacking energy: -227.784 Base-Backbone interact. energy: -0.203 local terms energy: -246.839718 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -54.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -740.001463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.001463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.001463 (E_RNA) where: Base-Base interactions energy: -500.739 where: short stacking energy: -211.124 Base-Backbone interact. energy: 1.843 local terms energy: -241.105532 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -51.228 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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -648.625164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.625164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.625164 (E_RNA) where: Base-Base interactions energy: -396.241 where: short stacking energy: -174.086 Base-Backbone interact. energy: -1.479 local terms energy: -250.905124 where: bonds (distance) C4'-P energy: -55.888 bonds (distance) P-C4' energy: -62.077 flat angles C4'-P-C4' energy: -66.168 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -556.790186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.790186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.790186 (E_RNA) where: Base-Base interactions energy: -345.011 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.906 local terms energy: -210.873944 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -29.313 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: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -325.529520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.529520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.529520 (E_RNA) where: Base-Base interactions energy: -145.253 where: short stacking energy: -91.628 Base-Backbone interact. energy: -1.088 local terms energy: -179.188106 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -303.883813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.883813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.883813 (E_RNA) where: Base-Base interactions energy: -121.466 where: short stacking energy: -75.630 Base-Backbone interact. energy: 6.641 local terms energy: -189.058535 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -30.102 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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1037.520413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.520413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.520413 (E_RNA) where: Base-Base interactions energy: -708.435 where: short stacking energy: -312.316 Base-Backbone interact. energy: -3.150 local terms energy: -325.935707 where: bonds (distance) C4'-P energy: -60.084 bonds (distance) P-C4' energy: -64.654 flat angles C4'-P-C4' energy: -68.101 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -88.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1051.021299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.021299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.021299 (E_RNA) where: Base-Base interactions energy: -725.358 where: short stacking energy: -308.223 Base-Backbone interact. energy: -1.216 local terms energy: -324.446890 where: bonds (distance) C4'-P energy: -61.741 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -73.378 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -94.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -956.669536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.669536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.669536 (E_RNA) where: Base-Base interactions energy: -645.386 where: short stacking energy: -279.432 Base-Backbone interact. energy: 2.166 local terms energy: -313.449990 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -71.246 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -81.301 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: 154 Temperature: 1.050000 Total energy: -840.074714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.074714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.074714 (E_RNA) where: Base-Base interactions energy: -559.969 where: short stacking energy: -262.631 Base-Backbone interact. energy: 1.617 local terms energy: -281.722603 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -55.763 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -74.455 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -760.090073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.090073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.090073 (E_RNA) where: Base-Base interactions energy: -516.324 where: short stacking energy: -219.370 Base-Backbone interact. energy: -1.174 local terms energy: -242.592208 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -44.963 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -731.787082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.787082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.787082 (E_RNA) where: Base-Base interactions energy: -489.845 where: short stacking energy: -225.467 Base-Backbone interact. energy: 1.222 local terms energy: -243.164283 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -665.290388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.290388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.290388 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -189.224 Base-Backbone interact. energy: -0.927 local terms energy: -229.325443 where: bonds (distance) C4'-P energy: -57.759 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -32.033 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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -516.358499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.358499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.358499 (E_RNA) where: Base-Base interactions energy: -308.252 where: short stacking energy: -149.862 Base-Backbone interact. energy: -0.094 local terms energy: -208.012661 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -33.353 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -343.516147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.516147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.516147 (E_RNA) where: Base-Base interactions energy: -173.555 where: short stacking energy: -108.408 Base-Backbone interact. energy: -1.578 local terms energy: -168.383720 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -60.666 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -340.429972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.429972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.429972 (E_RNA) where: Base-Base interactions energy: -162.889 where: short stacking energy: -98.893 Base-Backbone interact. energy: -0.357 local terms energy: -177.184680 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1044.211265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.211265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.211265 (E_RNA) where: Base-Base interactions energy: -723.267 where: short stacking energy: -318.372 Base-Backbone interact. energy: -2.432 local terms energy: -318.512168 where: bonds (distance) C4'-P energy: -64.444 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -63.722 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -88.397 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1061.183647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.183647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.183647 (E_RNA) where: Base-Base interactions energy: -741.756 where: short stacking energy: -299.316 Base-Backbone interact. energy: -2.025 local terms energy: -317.402903 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -92.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -975.730755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.730755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.730755 (E_RNA) where: Base-Base interactions energy: -675.663 where: short stacking energy: -305.047 Base-Backbone interact. energy: 0.026 local terms energy: -300.092978 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -66.959 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -79.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -834.198912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.198912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.198912 (E_RNA) where: Base-Base interactions energy: -560.523 where: short stacking energy: -245.364 Base-Backbone interact. energy: 5.262 local terms energy: -278.938061 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -64.875 flat angles C4'-P-C4' energy: -65.183 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -796.317891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.317891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.317891 (E_RNA) where: Base-Base interactions energy: -538.143 where: short stacking energy: -229.191 Base-Backbone interact. energy: -1.823 local terms energy: -256.351945 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -55.772 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -53.684 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -756.328777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.328777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.328777 (E_RNA) where: Base-Base interactions energy: -489.642 where: short stacking energy: -217.816 Base-Backbone interact. energy: -3.453 local terms energy: -263.234002 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -61.037 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -59.373 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -649.317277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.317277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.317277 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -171.649 Base-Backbone interact. energy: 0.215 local terms energy: -233.164850 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -63.456 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -552.157257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.157257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.157257 (E_RNA) where: Base-Base interactions energy: -326.099 where: short stacking energy: -148.955 Base-Backbone interact. energy: 4.079 local terms energy: -230.137088 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -63.300 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -342.094423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.094423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.094423 (E_RNA) where: Base-Base interactions energy: -160.469 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.522 local terms energy: -181.103196 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -364.575664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.575664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.575664 (E_RNA) where: Base-Base interactions energy: -177.597 where: short stacking energy: -96.121 Base-Backbone interact. energy: -1.172 local terms energy: -185.806371 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -65.338 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1071.735857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.735857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.735857 (E_RNA) where: Base-Base interactions energy: -734.579 where: short stacking energy: -300.881 Base-Backbone interact. energy: -0.196 local terms energy: -336.960855 where: bonds (distance) C4'-P energy: -64.492 bonds (distance) P-C4' energy: -63.210 flat angles C4'-P-C4' energy: -69.586 flat angles P-C4'-P energy: -46.366 tors. eta vs tors. theta energy: -93.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1017.048870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.048870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.048870 (E_RNA) where: Base-Base interactions energy: -682.653 where: short stacking energy: -306.510 Base-Backbone interact. energy: -2.605 local terms energy: -331.790408 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -68.768 flat angles P-C4'-P energy: -51.265 tors. eta vs tors. theta energy: -92.629 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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -973.462531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.462531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.462531 (E_RNA) where: Base-Base interactions energy: -675.800 where: short stacking energy: -282.844 Base-Backbone interact. energy: -1.537 local terms energy: -296.125158 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -88.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -865.763007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.763007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.763007 (E_RNA) where: Base-Base interactions energy: -565.313 where: short stacking energy: -258.776 Base-Backbone interact. energy: -2.056 local terms energy: -298.394028 where: bonds (distance) C4'-P energy: -62.988 bonds (distance) P-C4' energy: -63.395 flat angles C4'-P-C4' energy: -63.801 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -68.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -769.886444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.886444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.886444 (E_RNA) where: Base-Base interactions energy: -527.651 where: short stacking energy: -225.278 Base-Backbone interact. energy: -1.696 local terms energy: -240.539666 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -757.648518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.648518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.648518 (E_RNA) where: Base-Base interactions energy: -506.036 where: short stacking energy: -243.707 Base-Backbone interact. energy: -1.570 local terms energy: -250.041833 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -641.906486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.906486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.906486 (E_RNA) where: Base-Base interactions energy: -401.205 where: short stacking energy: -167.428 Base-Backbone interact. energy: -1.484 local terms energy: -239.218212 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -527.386985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.386985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.386985 (E_RNA) where: Base-Base interactions energy: -304.692 where: short stacking energy: -147.285 Base-Backbone interact. energy: -0.734 local terms energy: -221.960126 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -24.257 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: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -413.758218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.758218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.758218 (E_RNA) where: Base-Base interactions energy: -211.437 where: short stacking energy: -123.628 Base-Backbone interact. energy: 1.312 local terms energy: -203.633285 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -63.617 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -32.816 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: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -315.576775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.576775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.576775 (E_RNA) where: Base-Base interactions energy: -144.470 where: short stacking energy: -87.245 Base-Backbone interact. energy: 1.343 local terms energy: -172.449404 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -57.395 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: 2.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1075.488001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.488001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.488001 (E_RNA) where: Base-Base interactions energy: -754.674 where: short stacking energy: -311.194 Base-Backbone interact. energy: -3.368 local terms energy: -317.446476 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -61.488 flat angles C4'-P-C4' energy: -65.247 flat angles P-C4'-P energy: -41.707 tors. eta vs tors. theta energy: -95.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1018.382444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.382444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.382444 (E_RNA) where: Base-Base interactions energy: -701.690 where: short stacking energy: -310.122 Base-Backbone interact. energy: -0.042 local terms energy: -316.650530 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -65.329 flat angles C4'-P-C4' energy: -68.038 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -84.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -966.656448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.656448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.656448 (E_RNA) where: Base-Base interactions energy: -666.437 where: short stacking energy: -292.791 Base-Backbone interact. energy: -3.193 local terms energy: -297.026490 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -85.368 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -827.822678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.822678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.822678 (E_RNA) where: Base-Base interactions energy: -547.107 where: short stacking energy: -239.719 Base-Backbone interact. energy: 5.143 local terms energy: -285.858345 where: bonds (distance) C4'-P energy: -61.534 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -64.351 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -61.654 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -764.465687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.465687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.465687 (E_RNA) where: Base-Base interactions energy: -506.086 where: short stacking energy: -208.014 Base-Backbone interact. energy: -1.036 local terms energy: -257.343064 where: bonds (distance) C4'-P energy: -68.465 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -749.223759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.223759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.223759 (E_RNA) where: Base-Base interactions energy: -502.095 where: short stacking energy: -216.584 Base-Backbone interact. energy: -1.798 local terms energy: -245.330362 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -47.843 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -663.239795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.239795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.239795 (E_RNA) where: Base-Base interactions energy: -410.293 where: short stacking energy: -173.880 Base-Backbone interact. energy: -0.237 local terms energy: -252.709432 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -60.717 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -526.142995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.142995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.142995 (E_RNA) where: Base-Base interactions energy: -322.993 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.325 local terms energy: -202.825302 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -423.024445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.024445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.024445 (E_RNA) where: Base-Base interactions energy: -213.270 where: short stacking energy: -110.045 Base-Backbone interact. energy: -1.557 local terms energy: -208.197214 where: bonds (distance) C4'-P energy: -60.342 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -314.309556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.309556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.309556 (E_RNA) where: Base-Base interactions energy: -140.442 where: short stacking energy: -93.688 Base-Backbone interact. energy: 1.118 local terms energy: -174.985303 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -31.780 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: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1053.960857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.960857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.960857 (E_RNA) where: Base-Base interactions energy: -728.118 where: short stacking energy: -329.099 Base-Backbone interact. energy: -0.822 local terms energy: -325.020645 where: bonds (distance) C4'-P energy: -59.836 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -68.850 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -97.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1053.128579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.128579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.128579 (E_RNA) where: Base-Base interactions energy: -729.460 where: short stacking energy: -302.077 Base-Backbone interact. energy: -1.078 local terms energy: -322.590444 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -70.501 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -94.433 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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -971.165446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.165446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.165446 (E_RNA) where: Base-Base interactions energy: -688.884 where: short stacking energy: -292.871 Base-Backbone interact. energy: -1.131 local terms energy: -281.150607 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -75.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -837.661384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.661384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.661384 (E_RNA) where: Base-Base interactions energy: -572.522 where: short stacking energy: -263.823 Base-Backbone interact. energy: -1.116 local terms energy: -264.023703 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -66.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -730.769408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.769408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.769408 (E_RNA) where: Base-Base interactions energy: -474.127 where: short stacking energy: -209.755 Base-Backbone interact. energy: -0.788 local terms energy: -255.854915 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -48.788 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: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -746.933107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.933107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.933107 (E_RNA) where: Base-Base interactions energy: -498.199 where: short stacking energy: -232.259 Base-Backbone interact. energy: -2.083 local terms energy: -246.650425 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -679.301577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.301577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.301577 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -197.649 Base-Backbone interact. energy: -1.910 local terms energy: -236.131142 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -510.315821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.315821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.315821 (E_RNA) where: Base-Base interactions energy: -308.692 where: short stacking energy: -153.652 Base-Backbone interact. energy: 1.320 local terms energy: -202.943438 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -496.499061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.499061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.499061 (E_RNA) where: Base-Base interactions energy: -281.209 where: short stacking energy: -142.879 Base-Backbone interact. energy: -1.276 local terms energy: -214.014197 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -317.677301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.677301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.677301 (E_RNA) where: Base-Base interactions energy: -164.906 where: short stacking energy: -64.708 Base-Backbone interact. energy: -1.474 local terms energy: -151.298058 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: 2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1065.090152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.090152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.090152 (E_RNA) where: Base-Base interactions energy: -732.641 where: short stacking energy: -319.248 Base-Backbone interact. energy: -2.988 local terms energy: -329.461204 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -58.962 flat angles C4'-P-C4' energy: -73.821 flat angles P-C4'-P energy: -47.439 tors. eta vs tors. theta energy: -91.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1053.237946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.237946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.237946 (E_RNA) where: Base-Base interactions energy: -743.173 where: short stacking energy: -318.065 Base-Backbone interact. energy: 1.651 local terms energy: -311.715926 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -65.398 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -95.113 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: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -996.216929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.216929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.216929 (E_RNA) where: Base-Base interactions energy: -696.773 where: short stacking energy: -300.762 Base-Backbone interact. energy: -2.408 local terms energy: -297.036255 where: bonds (distance) C4'-P energy: -56.254 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -85.001 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: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -881.948769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.948769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.948769 (E_RNA) where: Base-Base interactions energy: -593.136 where: short stacking energy: -256.332 Base-Backbone interact. energy: -1.860 local terms energy: -286.953026 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -63.304 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -67.873 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: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -755.067451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.067451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.067451 (E_RNA) where: Base-Base interactions energy: -490.855 where: short stacking energy: -208.858 Base-Backbone interact. energy: 1.677 local terms energy: -265.889061 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -727.607975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.607975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.607975 (E_RNA) where: Base-Base interactions energy: -480.225 where: short stacking energy: -213.368 Base-Backbone interact. energy: -1.621 local terms energy: -245.761942 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -640.895460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.895460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.895460 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -191.125 Base-Backbone interact. energy: -0.566 local terms energy: -213.409164 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -38.117 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: 159 Temperature: 1.250000 Total energy: -507.293939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.293939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.293939 (E_RNA) where: Base-Base interactions energy: -290.966 where: short stacking energy: -138.669 Base-Backbone interact. energy: -0.466 local terms energy: -215.861862 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -61.027 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -471.397265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.397265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.397265 (E_RNA) where: Base-Base interactions energy: -271.859 where: short stacking energy: -128.431 Base-Backbone interact. energy: -1.980 local terms energy: -197.557947 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -11.566 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -246.686203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.686203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.686203 (E_RNA) where: Base-Base interactions energy: -69.893 where: short stacking energy: -56.060 Base-Backbone interact. energy: -1.039 local terms energy: -175.754680 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: 8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1087.343079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.343079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.343079 (E_RNA) where: Base-Base interactions energy: -763.980 where: short stacking energy: -330.814 Base-Backbone interact. energy: -0.907 local terms energy: -322.456248 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -75.203 flat angles P-C4'-P energy: -47.699 tors. eta vs tors. theta energy: -90.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1057.273235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.273235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.273235 (E_RNA) where: Base-Base interactions energy: -721.748 where: short stacking energy: -326.673 Base-Backbone interact. energy: -1.023 local terms energy: -334.501725 where: bonds (distance) C4'-P energy: -61.021 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -63.213 flat angles P-C4'-P energy: -52.874 tors. eta vs tors. theta energy: -92.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -965.455279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.455279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.455279 (E_RNA) where: Base-Base interactions energy: -665.148 where: short stacking energy: -278.614 Base-Backbone interact. energy: -2.215 local terms energy: -298.092522 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -66.283 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -79.217 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -886.915269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.915269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.915269 (E_RNA) where: Base-Base interactions energy: -602.517 where: short stacking energy: -245.758 Base-Backbone interact. energy: -2.460 local terms energy: -281.938344 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -66.243 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: 160 Temperature: 1.100000 Total energy: -730.681996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.681996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.681996 (E_RNA) where: Base-Base interactions energy: -459.524 where: short stacking energy: -206.039 Base-Backbone interact. energy: -2.057 local terms energy: -269.101666 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -53.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -733.898487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.898487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.898487 (E_RNA) where: Base-Base interactions energy: -478.991 where: short stacking energy: -213.800 Base-Backbone interact. energy: -1.553 local terms energy: -253.354894 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -62.409 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -55.419 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: 160 Temperature: 1.200000 Total energy: -660.487404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.487404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.487404 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -199.963 Base-Backbone interact. energy: -2.420 local terms energy: -224.243120 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -545.197844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.197844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.197844 (E_RNA) where: Base-Base interactions energy: -318.088 where: short stacking energy: -177.767 Base-Backbone interact. energy: -0.139 local terms energy: -226.970935 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -460.927314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.927314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.927314 (E_RNA) where: Base-Base interactions energy: -277.048 where: short stacking energy: -124.211 Base-Backbone interact. energy: 1.382 local terms energy: -185.261006 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -241.061290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.061290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.061290 (E_RNA) where: Base-Base interactions energy: -91.386 where: short stacking energy: -66.112 Base-Backbone interact. energy: -1.399 local terms energy: -148.275842 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -4.526 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: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1078.004914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.004914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.004914 (E_RNA) where: Base-Base interactions energy: -750.522 where: short stacking energy: -297.753 Base-Backbone interact. energy: -2.649 local terms energy: -324.833813 where: bonds (distance) C4'-P energy: -61.229 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -67.526 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -92.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1043.655402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.655402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.655402 (E_RNA) where: Base-Base interactions energy: -728.339 where: short stacking energy: -322.750 Base-Backbone interact. energy: -2.075 local terms energy: -313.241363 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -50.847 tors. eta vs tors. theta energy: -91.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -984.765517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.765517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.765517 (E_RNA) where: Base-Base interactions energy: -665.221 where: short stacking energy: -299.259 Base-Backbone interact. energy: -3.235 local terms energy: -316.309537 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -67.494 flat angles C4'-P-C4' energy: -68.037 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -80.460 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -884.173555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.173555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.173555 (E_RNA) where: Base-Base interactions energy: -592.239 where: short stacking energy: -267.748 Base-Backbone interact. energy: -2.760 local terms energy: -289.173921 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -67.980 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -762.953049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.953049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.953049 (E_RNA) where: Base-Base interactions energy: -483.046 where: short stacking energy: -216.016 Base-Backbone interact. energy: -1.318 local terms energy: -278.588440 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -61.045 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -721.554633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.554633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.554633 (E_RNA) where: Base-Base interactions energy: -482.609 where: short stacking energy: -209.952 Base-Backbone interact. energy: 3.634 local terms energy: -242.579634 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -629.281390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.281390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.281390 (E_RNA) where: Base-Base interactions energy: -391.413 where: short stacking energy: -179.672 Base-Backbone interact. energy: -0.128 local terms energy: -237.740868 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -37.178 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: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -523.137120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.137120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.137120 (E_RNA) where: Base-Base interactions energy: -329.403 where: short stacking energy: -156.814 Base-Backbone interact. energy: 2.553 local terms energy: -196.287384 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -19.343 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: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -457.371481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.371481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.371481 (E_RNA) where: Base-Base interactions energy: -259.099 where: short stacking energy: -138.451 Base-Backbone interact. energy: 2.492 local terms energy: -200.764965 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -263.811371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.811371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.811371 (E_RNA) where: Base-Base interactions energy: -93.582 where: short stacking energy: -82.327 Base-Backbone interact. energy: 0.177 local terms energy: -170.406517 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1078.039051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.039051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.039051 (E_RNA) where: Base-Base interactions energy: -749.877 where: short stacking energy: -317.762 Base-Backbone interact. energy: -1.729 local terms energy: -326.433696 where: bonds (distance) C4'-P energy: -59.099 bonds (distance) P-C4' energy: -66.737 flat angles C4'-P-C4' energy: -66.394 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -86.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1034.809016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.809016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.809016 (E_RNA) where: Base-Base interactions energy: -721.133 where: short stacking energy: -325.491 Base-Backbone interact. energy: -3.076 local terms energy: -310.600600 where: bonds (distance) C4'-P energy: -59.214 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -93.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -986.951567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.951567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.951567 (E_RNA) where: Base-Base interactions energy: -681.308 where: short stacking energy: -286.551 Base-Backbone interact. energy: -1.438 local terms energy: -304.205544 where: bonds (distance) C4'-P energy: -56.860 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -66.881 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -79.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -852.242670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.242670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.242670 (E_RNA) where: Base-Base interactions energy: -577.839 where: short stacking energy: -257.340 Base-Backbone interact. energy: 0.028 local terms energy: -274.431927 where: bonds (distance) C4'-P energy: -54.846 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -722.836073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.836073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.836073 (E_RNA) where: Base-Base interactions energy: -467.575 where: short stacking energy: -207.797 Base-Backbone interact. energy: 2.084 local terms energy: -257.344680 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -44.802 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -720.237243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.237243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.237243 (E_RNA) where: Base-Base interactions energy: -478.993 where: short stacking energy: -210.741 Base-Backbone interact. energy: -0.014 local terms energy: -241.230422 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -642.518033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.518033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.518033 (E_RNA) where: Base-Base interactions energy: -408.265 where: short stacking energy: -183.339 Base-Backbone interact. energy: -1.526 local terms energy: -232.727428 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -574.530123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.530123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.530123 (E_RNA) where: Base-Base interactions energy: -355.894 where: short stacking energy: -179.163 Base-Backbone interact. energy: 0.734 local terms energy: -219.369483 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -441.636242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.636242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.636242 (E_RNA) where: Base-Base interactions energy: -273.912 where: short stacking energy: -125.541 Base-Backbone interact. energy: -0.611 local terms energy: -167.113070 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -11.632 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: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -250.767782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.767782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.767782 (E_RNA) where: Base-Base interactions energy: -102.428 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.754 local terms energy: -147.585558 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: 4.388 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: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1068.517091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.517091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.517091 (E_RNA) where: Base-Base interactions energy: -738.832 where: short stacking energy: -306.145 Base-Backbone interact. energy: -0.869 local terms energy: -328.816762 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -62.410 flat angles C4'-P-C4' energy: -69.639 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -85.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1042.526421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.526421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.526421 (E_RNA) where: Base-Base interactions energy: -712.375 where: short stacking energy: -317.776 Base-Backbone interact. energy: 0.313 local terms energy: -330.464418 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -71.980 flat angles P-C4'-P energy: -52.032 tors. eta vs tors. theta energy: -90.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -978.273529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.273529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.273529 (E_RNA) where: Base-Base interactions energy: -674.267 where: short stacking energy: -293.213 Base-Backbone interact. energy: -1.394 local terms energy: -302.613271 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -62.084 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -77.974 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: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -828.503506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.503506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.503506 (E_RNA) where: Base-Base interactions energy: -556.234 where: short stacking energy: -239.757 Base-Backbone interact. energy: -1.161 local terms energy: -271.109067 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -66.202 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -56.309 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -745.155093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.155093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.155093 (E_RNA) where: Base-Base interactions energy: -492.004 where: short stacking energy: -212.015 Base-Backbone interact. energy: -1.141 local terms energy: -252.010230 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -675.067207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.067207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.067207 (E_RNA) where: Base-Base interactions energy: -458.289 where: short stacking energy: -215.778 Base-Backbone interact. energy: -3.197 local terms energy: -213.580973 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -691.699642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.699642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.699642 (E_RNA) where: Base-Base interactions energy: -461.966 where: short stacking energy: -183.460 Base-Backbone interact. energy: -0.131 local terms energy: -229.603471 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -519.992040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.992040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.992040 (E_RNA) where: Base-Base interactions energy: -323.409 where: short stacking energy: -143.570 Base-Backbone interact. energy: -0.420 local terms energy: -196.163460 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -394.170305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.170305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.170305 (E_RNA) where: Base-Base interactions energy: -212.782 where: short stacking energy: -120.916 Base-Backbone interact. energy: -0.767 local terms energy: -180.620691 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -249.953109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.953109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.953109 (E_RNA) where: Base-Base interactions energy: -77.143 where: short stacking energy: -58.947 Base-Backbone interact. energy: -0.723 local terms energy: -172.087591 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: 4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1091.515070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.515070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.515070 (E_RNA) where: Base-Base interactions energy: -760.518 where: short stacking energy: -310.501 Base-Backbone interact. energy: -1.534 local terms energy: -329.462931 where: bonds (distance) C4'-P energy: -58.456 bonds (distance) P-C4' energy: -65.288 flat angles C4'-P-C4' energy: -66.821 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -98.263 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: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1042.780450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.780450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.780450 (E_RNA) where: Base-Base interactions energy: -706.581 where: short stacking energy: -314.356 Base-Backbone interact. energy: -2.555 local terms energy: -333.644008 where: bonds (distance) C4'-P energy: -62.147 bonds (distance) P-C4' energy: -57.786 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -96.464 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: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -982.994157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.994157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.994157 (E_RNA) where: Base-Base interactions energy: -683.543 where: short stacking energy: -288.996 Base-Backbone interact. energy: -2.299 local terms energy: -297.152468 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -66.223 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -77.904 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -859.863583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.863583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.863583 (E_RNA) where: Base-Base interactions energy: -579.201 where: short stacking energy: -263.730 Base-Backbone interact. energy: 3.373 local terms energy: -284.035437 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -72.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -711.509588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.509588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.509588 (E_RNA) where: Base-Base interactions energy: -457.595 where: short stacking energy: -201.688 Base-Backbone interact. energy: -2.152 local terms energy: -251.762339 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -64.598 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -675.338551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.338551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.338551 (E_RNA) where: Base-Base interactions energy: -450.726 where: short stacking energy: -182.928 Base-Backbone interact. energy: -1.424 local terms energy: -223.188353 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -39.383 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -712.843240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.843240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.843240 (E_RNA) where: Base-Base interactions energy: -470.159 where: short stacking energy: -203.027 Base-Backbone interact. energy: -0.695 local terms energy: -241.989354 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -54.580 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: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -517.334120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.334120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.334120 (E_RNA) where: Base-Base interactions energy: -336.052 where: short stacking energy: -159.386 Base-Backbone interact. energy: 3.952 local terms energy: -185.234040 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -432.568600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.568600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.568600 (E_RNA) where: Base-Base interactions energy: -231.405 where: short stacking energy: -118.989 Base-Backbone interact. energy: -2.258 local terms energy: -198.905473 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -261.614045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.614045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.614045 (E_RNA) where: Base-Base interactions energy: -93.567 where: short stacking energy: -72.025 Base-Backbone interact. energy: -1.297 local terms energy: -166.749838 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: 4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1080.256789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.256789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.256789 (E_RNA) where: Base-Base interactions energy: -762.368 where: short stacking energy: -319.583 Base-Backbone interact. energy: -1.196 local terms energy: -316.693106 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -70.362 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -96.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1025.296155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.296155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.296155 (E_RNA) where: Base-Base interactions energy: -694.385 where: short stacking energy: -319.731 Base-Backbone interact. energy: -1.310 local terms energy: -329.601423 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -69.843 flat angles P-C4'-P energy: -46.316 tors. eta vs tors. theta energy: -95.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -966.953091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.953091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.953091 (E_RNA) where: Base-Base interactions energy: -677.946 where: short stacking energy: -300.416 Base-Backbone interact. energy: 2.935 local terms energy: -291.942196 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -81.246 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: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -835.770362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.770362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.770362 (E_RNA) where: Base-Base interactions energy: -559.233 where: short stacking energy: -249.279 Base-Backbone interact. energy: 0.839 local terms energy: -277.376238 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -67.927 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -745.071769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.071769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.071769 (E_RNA) where: Base-Base interactions energy: -501.549 where: short stacking energy: -217.379 Base-Backbone interact. energy: -0.673 local terms energy: -242.850520 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -59.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -716.945585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.945585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.945585 (E_RNA) where: Base-Base interactions energy: -471.815 where: short stacking energy: -187.076 Base-Backbone interact. energy: 1.344 local terms energy: -246.474149 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -46.342 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: 165 Temperature: 1.200000 Total energy: -682.805212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.805212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.805212 (E_RNA) where: Base-Base interactions energy: -454.544 where: short stacking energy: -187.741 Base-Backbone interact. energy: 0.528 local terms energy: -228.789118 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -579.446312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.446312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.446312 (E_RNA) where: Base-Base interactions energy: -347.550 where: short stacking energy: -178.272 Base-Backbone interact. energy: -0.220 local terms energy: -231.675764 where: bonds (distance) C4'-P energy: -58.570 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -467.407256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.407256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.407256 (E_RNA) where: Base-Base interactions energy: -297.618 where: short stacking energy: -146.912 Base-Backbone interact. energy: 0.947 local terms energy: -170.735714 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -242.273704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.273704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.273704 (E_RNA) where: Base-Base interactions energy: -87.121 where: short stacking energy: -66.491 Base-Backbone interact. energy: 1.793 local terms energy: -156.945853 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -30.337 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1076.752991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.752991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.752991 (E_RNA) where: Base-Base interactions energy: -758.478 where: short stacking energy: -320.726 Base-Backbone interact. energy: -1.913 local terms energy: -316.362089 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -61.213 flat angles C4'-P-C4' energy: -68.152 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -95.071 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: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1051.064907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.064907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.064907 (E_RNA) where: Base-Base interactions energy: -724.198 where: short stacking energy: -334.785 Base-Backbone interact. energy: -0.353 local terms energy: -326.513156 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -63.324 flat angles C4'-P-C4' energy: -71.020 flat angles P-C4'-P energy: -45.264 tors. eta vs tors. theta energy: -95.221 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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -981.310968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.310968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.310968 (E_RNA) where: Base-Base interactions energy: -662.316 where: short stacking energy: -288.228 Base-Backbone interact. energy: -2.766 local terms energy: -316.229052 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -64.165 flat angles C4'-P-C4' energy: -67.234 flat angles P-C4'-P energy: -46.740 tors. eta vs tors. theta energy: -78.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -851.972567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.972567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.972567 (E_RNA) where: Base-Base interactions energy: -570.680 where: short stacking energy: -261.422 Base-Backbone interact. energy: -1.283 local terms energy: -280.009199 where: bonds (distance) C4'-P energy: -62.656 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -66.351 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: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -754.475542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.475542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.475542 (E_RNA) where: Base-Base interactions energy: -491.524 where: short stacking energy: -213.552 Base-Backbone interact. energy: -0.312 local terms energy: -262.638848 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -63.259 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -757.020076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.020076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.020076 (E_RNA) where: Base-Base interactions energy: -487.014 where: short stacking energy: -213.519 Base-Backbone interact. energy: -0.810 local terms energy: -269.196094 where: bonds (distance) C4'-P energy: -64.297 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -63.906 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -57.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -702.203325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.203325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.203325 (E_RNA) where: Base-Base interactions energy: -458.037 where: short stacking energy: -188.177 Base-Backbone interact. energy: -0.894 local terms energy: -243.271546 where: bonds (distance) C4'-P energy: -56.808 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -509.829052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.829052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.829052 (E_RNA) where: Base-Base interactions energy: -297.437 where: short stacking energy: -138.228 Base-Backbone interact. energy: 1.263 local terms energy: -213.655278 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -445.153834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.153834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.153834 (E_RNA) where: Base-Base interactions energy: -257.241 where: short stacking energy: -137.981 Base-Backbone interact. energy: -1.174 local terms energy: -186.739213 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -254.572253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.572253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.572253 (E_RNA) where: Base-Base interactions energy: -94.950 where: short stacking energy: -86.640 Base-Backbone interact. energy: 1.161 local terms energy: -160.782651 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: 11.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1069.680232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.680232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.680232 (E_RNA) where: Base-Base interactions energy: -750.192 where: short stacking energy: -314.561 Base-Backbone interact. energy: -1.608 local terms energy: -317.880696 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -62.125 flat angles C4'-P-C4' energy: -66.610 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -91.371 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: 167 Temperature: 0.950000 Total energy: -1048.145978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.145978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.145978 (E_RNA) where: Base-Base interactions energy: -718.511 where: short stacking energy: -331.358 Base-Backbone interact. energy: -1.995 local terms energy: -327.639971 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -64.777 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -93.734 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -979.662756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.662756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.662756 (E_RNA) where: Base-Base interactions energy: -677.228 where: short stacking energy: -304.545 Base-Backbone interact. energy: 0.593 local terms energy: -303.027636 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -66.621 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -89.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -835.137564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.137564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.137564 (E_RNA) where: Base-Base interactions energy: -581.538 where: short stacking energy: -225.931 Base-Backbone interact. energy: -1.473 local terms energy: -252.126010 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -750.541535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.541535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.541535 (E_RNA) where: Base-Base interactions energy: -509.247 where: short stacking energy: -207.441 Base-Backbone interact. energy: -0.379 local terms energy: -240.916166 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -686.079095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.079095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.079095 (E_RNA) where: Base-Base interactions energy: -465.883 where: short stacking energy: -195.255 Base-Backbone interact. energy: -1.598 local terms energy: -218.598146 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -724.744940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.744940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.744940 (E_RNA) where: Base-Base interactions energy: -476.060 where: short stacking energy: -221.309 Base-Backbone interact. energy: -1.584 local terms energy: -247.101540 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -470.614907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.614907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.614907 (E_RNA) where: Base-Base interactions energy: -280.388 where: short stacking energy: -141.267 Base-Backbone interact. energy: -1.830 local terms energy: -188.396702 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -464.559075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.559075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.559075 (E_RNA) where: Base-Base interactions energy: -282.036 where: short stacking energy: -127.935 Base-Backbone interact. energy: -0.383 local terms energy: -182.140266 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -258.476829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.476829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.476829 (E_RNA) where: Base-Base interactions energy: -101.148 where: short stacking energy: -87.609 Base-Backbone interact. energy: -0.222 local terms energy: -157.107138 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: 7.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1086.586542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.586542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.586542 (E_RNA) where: Base-Base interactions energy: -760.573 where: short stacking energy: -318.367 Base-Backbone interact. energy: -3.151 local terms energy: -322.862471 where: bonds (distance) C4'-P energy: -65.687 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -67.384 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -88.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1012.463025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.463025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.463025 (E_RNA) where: Base-Base interactions energy: -699.888 where: short stacking energy: -298.192 Base-Backbone interact. energy: -1.746 local terms energy: -310.828617 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -64.675 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -90.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -989.324544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.324544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.324544 (E_RNA) where: Base-Base interactions energy: -686.310 where: short stacking energy: -294.534 Base-Backbone interact. energy: -1.525 local terms energy: -301.489411 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -89.569 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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -835.151489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.151489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.151489 (E_RNA) where: Base-Base interactions energy: -559.501 where: short stacking energy: -230.945 Base-Backbone interact. energy: -2.253 local terms energy: -273.397184 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -763.301552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.301552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.301552 (E_RNA) where: Base-Base interactions energy: -517.316 where: short stacking energy: -226.336 Base-Backbone interact. energy: 3.658 local terms energy: -249.643821 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -670.799048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.799048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.799048 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -195.136 Base-Backbone interact. energy: -2.746 local terms energy: -243.998608 where: bonds (distance) C4'-P energy: -60.084 bonds (distance) P-C4' energy: -64.685 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -662.599484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.599484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.599484 (E_RNA) where: Base-Base interactions energy: -449.834 where: short stacking energy: -203.797 Base-Backbone interact. energy: 0.257 local terms energy: -213.022471 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -39.106 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -424.427969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.427969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.427969 (E_RNA) where: Base-Base interactions energy: -231.939 where: short stacking energy: -111.064 Base-Backbone interact. energy: 0.888 local terms energy: -193.377172 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -468.633048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.633048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.633048 (E_RNA) where: Base-Base interactions energy: -265.363 where: short stacking energy: -134.306 Base-Backbone interact. energy: -0.929 local terms energy: -202.340863 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -60.205 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -274.168879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.168879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.168879 (E_RNA) where: Base-Base interactions energy: -109.399 where: short stacking energy: -78.892 Base-Backbone interact. energy: -0.963 local terms energy: -163.806477 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -26.825 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1083.220948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.220948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.220948 (E_RNA) where: Base-Base interactions energy: -770.267 where: short stacking energy: -328.497 Base-Backbone interact. energy: 0.669 local terms energy: -313.623133 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -68.075 flat angles P-C4'-P energy: -47.593 tors. eta vs tors. theta energy: -92.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1025.407039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.407039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.407039 (E_RNA) where: Base-Base interactions energy: -707.968 where: short stacking energy: -326.981 Base-Backbone interact. energy: -0.491 local terms energy: -316.947954 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -69.640 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -95.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -996.330738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.330738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.330738 (E_RNA) where: Base-Base interactions energy: -688.516 where: short stacking energy: -295.390 Base-Backbone interact. energy: -2.807 local terms energy: -305.007470 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -68.635 flat angles P-C4'-P energy: -45.784 tors. eta vs tors. theta energy: -85.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -803.054706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.054706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.054706 (E_RNA) where: Base-Base interactions energy: -539.946 where: short stacking energy: -246.658 Base-Backbone interact. energy: -0.776 local terms energy: -262.332779 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -66.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -800.049658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.049658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.049658 (E_RNA) where: Base-Base interactions energy: -548.092 where: short stacking energy: -222.183 Base-Backbone interact. energy: -3.223 local terms energy: -248.734252 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -720.026535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.026535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.026535 (E_RNA) where: Base-Base interactions energy: -478.081 where: short stacking energy: -195.668 Base-Backbone interact. energy: -4.340 local terms energy: -237.605622 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -39.706 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -658.175788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.175788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.175788 (E_RNA) where: Base-Base interactions energy: -425.731 where: short stacking energy: -191.120 Base-Backbone interact. energy: -1.655 local terms energy: -230.789769 where: bonds (distance) C4'-P energy: -52.999 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -461.131398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.131398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.131398 (E_RNA) where: Base-Base interactions energy: -254.525 where: short stacking energy: -123.221 Base-Backbone interact. energy: 5.817 local terms energy: -212.423989 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -20.539 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -394.128261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.128261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.128261 (E_RNA) where: Base-Base interactions energy: -206.953 where: short stacking energy: -121.548 Base-Backbone interact. energy: 1.921 local terms energy: -189.096384 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -279.039468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.039468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.039468 (E_RNA) where: Base-Base interactions energy: -91.974 where: short stacking energy: -70.539 Base-Backbone interact. energy: -1.665 local terms energy: -185.400736 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -55.375 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -0.591 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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1084.229065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.229065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.229065 (E_RNA) where: Base-Base interactions energy: -749.697 where: short stacking energy: -337.635 Base-Backbone interact. energy: -2.859 local terms energy: -331.673650 where: bonds (distance) C4'-P energy: -64.129 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -68.652 flat angles P-C4'-P energy: -51.633 tors. eta vs tors. theta energy: -88.841 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: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1037.613625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.613625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.613625 (E_RNA) where: Base-Base interactions energy: -708.613 where: short stacking energy: -312.419 Base-Backbone interact. energy: -1.639 local terms energy: -327.360909 where: bonds (distance) C4'-P energy: -63.246 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -70.182 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -93.186 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: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -990.959146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.959146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.959146 (E_RNA) where: Base-Base interactions energy: -673.353 where: short stacking energy: -284.260 Base-Backbone interact. energy: -0.607 local terms energy: -316.999088 where: bonds (distance) C4'-P energy: -61.961 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -87.167 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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -789.806079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.806079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.806079 (E_RNA) where: Base-Base interactions energy: -519.680 where: short stacking energy: -222.804 Base-Backbone interact. energy: -0.853 local terms energy: -269.273231 where: bonds (distance) C4'-P energy: -63.208 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -815.255840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.255840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.255840 (E_RNA) where: Base-Base interactions energy: -547.972 where: short stacking energy: -237.202 Base-Backbone interact. energy: 0.326 local terms energy: -267.609906 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -56.287 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: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -734.051821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.051821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.051821 (E_RNA) where: Base-Base interactions energy: -491.090 where: short stacking energy: -230.970 Base-Backbone interact. energy: -2.628 local terms energy: -240.333324 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -674.373728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.373728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.373728 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -190.824 Base-Backbone interact. energy: -0.953 local terms energy: -239.901568 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -544.698605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.698605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.698605 (E_RNA) where: Base-Base interactions energy: -336.814 where: short stacking energy: -154.377 Base-Backbone interact. energy: 1.459 local terms energy: -209.343567 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -35.217 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: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -389.084181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.084181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.084181 (E_RNA) where: Base-Base interactions energy: -222.664 where: short stacking energy: -121.885 Base-Backbone interact. energy: -0.508 local terms energy: -165.912291 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -259.168722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.168722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.168722 (E_RNA) where: Base-Base interactions energy: -100.455 where: short stacking energy: -79.803 Base-Backbone interact. energy: -1.762 local terms energy: -156.951479 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: 6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1073.208294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.208294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.208294 (E_RNA) where: Base-Base interactions energy: -740.173 where: short stacking energy: -299.570 Base-Backbone interact. energy: -1.508 local terms energy: -331.526724 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -71.482 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -89.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1015.840340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.840340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.840340 (E_RNA) where: Base-Base interactions energy: -706.326 where: short stacking energy: -306.939 Base-Backbone interact. energy: -2.850 local terms energy: -306.664432 where: bonds (distance) C4'-P energy: -60.767 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -67.056 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -81.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1025.654306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.654306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.654306 (E_RNA) where: Base-Base interactions energy: -710.817 where: short stacking energy: -330.338 Base-Backbone interact. energy: -2.608 local terms energy: -312.229504 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -60.540 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -90.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -824.256394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.256394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.256394 (E_RNA) where: Base-Base interactions energy: -555.155 where: short stacking energy: -243.493 Base-Backbone interact. energy: -0.802 local terms energy: -268.299703 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -59.858 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -827.200484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.200484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.200484 (E_RNA) where: Base-Base interactions energy: -554.399 where: short stacking energy: -241.671 Base-Backbone interact. energy: -0.191 local terms energy: -272.610474 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -68.109 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -743.621674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.621674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.621674 (E_RNA) where: Base-Base interactions energy: -515.621 where: short stacking energy: -209.846 Base-Backbone interact. energy: -0.957 local terms energy: -227.043421 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -54.597 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -661.412440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.412440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.412440 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -183.834 Base-Backbone interact. energy: -2.009 local terms energy: -230.816311 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -40.704 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -545.196911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.196911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.196911 (E_RNA) where: Base-Base interactions energy: -331.106 where: short stacking energy: -160.553 Base-Backbone interact. energy: -2.049 local terms energy: -212.041097 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -416.102217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.102217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.102217 (E_RNA) where: Base-Base interactions energy: -246.634 where: short stacking energy: -124.259 Base-Backbone interact. energy: -2.033 local terms energy: -167.435368 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -54.207 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -284.890026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.890026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.890026 (E_RNA) where: Base-Base interactions energy: -120.983 where: short stacking energy: -81.098 Base-Backbone interact. energy: -0.488 local terms energy: -163.419129 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: 8.327 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: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1078.759487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.759487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.759487 (E_RNA) where: Base-Base interactions energy: -741.836 where: short stacking energy: -317.314 Base-Backbone interact. energy: -4.132 local terms energy: -332.791114 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -69.510 flat angles P-C4'-P energy: -50.221 tors. eta vs tors. theta energy: -92.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1001.351104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.351104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.351104 (E_RNA) where: Base-Base interactions energy: -689.938 where: short stacking energy: -301.161 Base-Backbone interact. energy: -0.321 local terms energy: -311.092298 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -67.498 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -85.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1011.284261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.284261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.284261 (E_RNA) where: Base-Base interactions energy: -706.194 where: short stacking energy: -325.099 Base-Backbone interact. energy: -2.541 local terms energy: -302.549089 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -64.951 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -91.470 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: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -837.257946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.257946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.257946 (E_RNA) where: Base-Base interactions energy: -563.139 where: short stacking energy: -239.106 Base-Backbone interact. energy: -2.145 local terms energy: -271.974242 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -67.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -807.631044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.631044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.631044 (E_RNA) where: Base-Base interactions energy: -539.478 where: short stacking energy: -203.589 Base-Backbone interact. energy: -3.689 local terms energy: -264.464314 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -58.751 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: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -752.807038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.807038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.807038 (E_RNA) where: Base-Base interactions energy: -473.990 where: short stacking energy: -206.117 Base-Backbone interact. energy: -0.811 local terms energy: -278.006150 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -59.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -598.553139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.553139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553139 (E_RNA) where: Base-Base interactions energy: -370.690 where: short stacking energy: -174.854 Base-Backbone interact. energy: -0.420 local terms energy: -227.443700 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -522.097608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.097608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.097608 (E_RNA) where: Base-Base interactions energy: -328.161 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.235 local terms energy: -193.702081 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -418.372783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.372783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.372783 (E_RNA) where: Base-Base interactions energy: -219.867 where: short stacking energy: -117.560 Base-Backbone interact. energy: 0.899 local terms energy: -199.404835 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -62.442 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -249.761593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.761593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.761593 (E_RNA) where: Base-Base interactions energy: -86.415 where: short stacking energy: -77.398 Base-Backbone interact. energy: 0.419 local terms energy: -163.765441 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -34.912 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1057.271696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.271696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.271696 (E_RNA) where: Base-Base interactions energy: -734.719 where: short stacking energy: -304.801 Base-Backbone interact. energy: -1.571 local terms energy: -320.981093 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -94.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1001.779504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.779504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.779504 (E_RNA) where: Base-Base interactions energy: -676.862 where: short stacking energy: -306.154 Base-Backbone interact. energy: -1.310 local terms energy: -323.606884 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -64.191 flat angles C4'-P-C4' energy: -69.192 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -86.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1015.355954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.355954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.355954 (E_RNA) where: Base-Base interactions energy: -684.667 where: short stacking energy: -305.777 Base-Backbone interact. energy: -2.457 local terms energy: -328.232153 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -62.622 flat angles C4'-P-C4' energy: -66.320 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -87.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -865.761160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.761160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.761160 (E_RNA) where: Base-Base interactions energy: -585.531 where: short stacking energy: -248.454 Base-Backbone interact. energy: -2.400 local terms energy: -277.830846 where: bonds (distance) C4'-P energy: -63.963 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -64.307 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -822.008799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.008799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.008799 (E_RNA) where: Base-Base interactions energy: -550.642 where: short stacking energy: -243.219 Base-Backbone interact. energy: -1.121 local terms energy: -270.245693 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -63.303 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -64.267 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: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -750.056151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.056151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.056151 (E_RNA) where: Base-Base interactions energy: -495.047 where: short stacking energy: -233.924 Base-Backbone interact. energy: 7.288 local terms energy: -262.297246 where: bonds (distance) C4'-P energy: -60.211 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -63.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -607.389850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.389850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.389850 (E_RNA) where: Base-Base interactions energy: -369.488 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.462 local terms energy: -237.440722 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -55.614 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -516.419625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.419625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.419625 (E_RNA) where: Base-Base interactions energy: -299.323 where: short stacking energy: -140.774 Base-Backbone interact. energy: -0.391 local terms energy: -216.706003 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -335.169469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.169469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.169469 (E_RNA) where: Base-Base interactions energy: -159.747 where: short stacking energy: -102.378 Base-Backbone interact. energy: 0.365 local terms energy: -175.787624 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -259.133883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.133883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.133883 (E_RNA) where: Base-Base interactions energy: -90.987 where: short stacking energy: -81.395 Base-Backbone interact. energy: -1.696 local terms energy: -166.450328 where: bonds (distance) C4'-P energy: -62.296 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: 4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1079.685388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.685388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.685388 (E_RNA) where: Base-Base interactions energy: -757.523 where: short stacking energy: -325.570 Base-Backbone interact. energy: -1.538 local terms energy: -320.624676 where: bonds (distance) C4'-P energy: -66.695 bonds (distance) P-C4' energy: -57.562 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -91.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1010.694766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.694766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.694766 (E_RNA) where: Base-Base interactions energy: -687.816 where: short stacking energy: -288.579 Base-Backbone interact. energy: -3.790 local terms energy: -319.088977 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -63.890 flat angles C4'-P-C4' energy: -63.310 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -84.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1040.211250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.211250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.211250 (E_RNA) where: Base-Base interactions energy: -709.295 where: short stacking energy: -316.929 Base-Backbone interact. energy: -0.533 local terms energy: -330.383136 where: bonds (distance) C4'-P energy: -59.637 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -73.024 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -99.512 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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -854.757703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.757703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.757703 (E_RNA) where: Base-Base interactions energy: -573.426 where: short stacking energy: -253.904 Base-Backbone interact. energy: -3.471 local terms energy: -277.860700 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -61.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -808.782949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.782949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.782949 (E_RNA) where: Base-Base interactions energy: -551.421 where: short stacking energy: -240.935 Base-Backbone interact. energy: -0.067 local terms energy: -257.294706 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -750.224018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.224018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.224018 (E_RNA) where: Base-Base interactions energy: -506.915 where: short stacking energy: -212.744 Base-Backbone interact. energy: 3.167 local terms energy: -246.476148 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -59.843 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -599.809237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.809237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.809237 (E_RNA) where: Base-Base interactions energy: -398.461 where: short stacking energy: -172.904 Base-Backbone interact. energy: -1.306 local terms energy: -200.042012 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -567.859400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.859400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.859400 (E_RNA) where: Base-Base interactions energy: -354.073 where: short stacking energy: -156.403 Base-Backbone interact. energy: -1.566 local terms energy: -212.220888 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -403.273547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.273547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.273547 (E_RNA) where: Base-Base interactions energy: -206.374 where: short stacking energy: -96.804 Base-Backbone interact. energy: -0.118 local terms energy: -196.781537 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -61.357 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -35.617 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: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -229.973727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.973727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.973727 (E_RNA) where: Base-Base interactions energy: -67.815 where: short stacking energy: -60.614 Base-Backbone interact. energy: -1.795 local terms energy: -160.363299 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: 5.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1073.337017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.337017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.337017 (E_RNA) where: Base-Base interactions energy: -737.806 where: short stacking energy: -309.014 Base-Backbone interact. energy: -1.139 local terms energy: -334.392581 where: bonds (distance) C4'-P energy: -64.805 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -68.694 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -92.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1033.659333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.659333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.659333 (E_RNA) where: Base-Base interactions energy: -705.021 where: short stacking energy: -315.423 Base-Backbone interact. energy: -1.609 local terms energy: -327.029052 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -62.148 flat angles C4'-P-C4' energy: -70.136 flat angles P-C4'-P energy: -53.557 tors. eta vs tors. theta energy: -91.188 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -980.375591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.375591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.375591 (E_RNA) where: Base-Base interactions energy: -660.759 where: short stacking energy: -282.002 Base-Backbone interact. energy: -0.665 local terms energy: -318.951491 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -64.559 flat angles C4'-P-C4' energy: -70.136 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -79.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -866.949437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.949437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.949437 (E_RNA) where: Base-Base interactions energy: -586.868 where: short stacking energy: -245.820 Base-Backbone interact. energy: -0.618 local terms energy: -279.464302 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -63.023 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -66.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -820.078949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.078949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.078949 (E_RNA) where: Base-Base interactions energy: -565.956 where: short stacking energy: -228.819 Base-Backbone interact. energy: 1.097 local terms energy: -255.219660 where: bonds (distance) C4'-P energy: -59.852 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -56.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -733.414161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.414161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.414161 (E_RNA) where: Base-Base interactions energy: -481.522 where: short stacking energy: -219.765 Base-Backbone interact. energy: -1.644 local terms energy: -250.248757 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -60.720 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: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -612.454070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.454070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.454070 (E_RNA) where: Base-Base interactions energy: -382.674 where: short stacking energy: -177.435 Base-Backbone interact. energy: 0.277 local terms energy: -230.056506 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -63.536 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -30.559 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -569.326403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.326403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.326403 (E_RNA) where: Base-Base interactions energy: -360.070 where: short stacking energy: -148.893 Base-Backbone interact. energy: 3.015 local terms energy: -212.271366 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -45.817 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -388.983928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.983928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.983928 (E_RNA) where: Base-Base interactions energy: -222.598 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.516 local terms energy: -165.869845 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -268.458345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.458345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.458345 (E_RNA) where: Base-Base interactions energy: -94.132 where: short stacking energy: -84.129 Base-Backbone interact. energy: 2.823 local terms energy: -177.149029 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1081.650477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.650477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.650477 (E_RNA) where: Base-Base interactions energy: -755.977 where: short stacking energy: -311.657 Base-Backbone interact. energy: -2.388 local terms energy: -323.285196 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -46.228 tors. eta vs tors. theta energy: -90.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1039.581921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.581921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.581921 (E_RNA) where: Base-Base interactions energy: -712.840 where: short stacking energy: -320.277 Base-Backbone interact. energy: -1.080 local terms energy: -325.662024 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -68.589 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -96.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -978.441329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.441329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.441329 (E_RNA) where: Base-Base interactions energy: -655.326 where: short stacking energy: -268.424 Base-Backbone interact. energy: 2.238 local terms energy: -325.353450 where: bonds (distance) C4'-P energy: -64.264 bonds (distance) P-C4' energy: -66.539 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -77.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -863.378506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.378506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.378506 (E_RNA) where: Base-Base interactions energy: -586.881 where: short stacking energy: -226.435 Base-Backbone interact. energy: -2.468 local terms energy: -274.029755 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -49.625 tors. eta vs tors. theta energy: -64.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -834.449121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.449121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.449121 (E_RNA) where: Base-Base interactions energy: -573.915 where: short stacking energy: -244.135 Base-Backbone interact. energy: -2.396 local terms energy: -258.138200 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -68.298 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: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -742.998802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.998802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.998802 (E_RNA) where: Base-Base interactions energy: -493.442 where: short stacking energy: -221.081 Base-Backbone interact. energy: 0.142 local terms energy: -249.698118 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -61.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -625.068601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.068601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.068601 (E_RNA) where: Base-Base interactions energy: -386.631 where: short stacking energy: -190.473 Base-Backbone interact. energy: -1.494 local terms energy: -236.943646 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -586.510386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.510386 (E_RNA) where: Base-Base interactions energy: -370.651 where: short stacking energy: -168.580 Base-Backbone interact. energy: -2.234 local terms energy: -213.625432 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -29.502 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: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -423.451907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.451907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.451907 (E_RNA) where: Base-Base interactions energy: -231.198 where: short stacking energy: -150.449 Base-Backbone interact. energy: -1.127 local terms energy: -191.127448 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -260.862467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.862467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.862467 (E_RNA) where: Base-Base interactions energy: -99.252 where: short stacking energy: -81.951 Base-Backbone interact. energy: 0.365 local terms energy: -161.975448 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -12.914 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: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1084.098461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.098461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.098461 (E_RNA) where: Base-Base interactions energy: -756.035 where: short stacking energy: -318.603 Base-Backbone interact. energy: -2.671 local terms energy: -325.391931 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -66.298 flat angles P-C4'-P energy: -49.020 tors. eta vs tors. theta energy: -92.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1028.048057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.048057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.048057 (E_RNA) where: Base-Base interactions energy: -707.137 where: short stacking energy: -320.986 Base-Backbone interact. energy: -1.710 local terms energy: -319.201270 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -67.900 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -89.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -983.369332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.369332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.369332 (E_RNA) where: Base-Base interactions energy: -686.002 where: short stacking energy: -283.694 Base-Backbone interact. energy: -1.035 local terms energy: -296.332003 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -81.275 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: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -851.093421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.093421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.093421 (E_RNA) where: Base-Base interactions energy: -586.335 where: short stacking energy: -252.848 Base-Backbone interact. energy: -2.103 local terms energy: -262.655020 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -60.646 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -65.390 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -823.596025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.596025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.596025 (E_RNA) where: Base-Base interactions energy: -571.980 where: short stacking energy: -252.071 Base-Backbone interact. energy: 0.357 local terms energy: -251.973016 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -747.300162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.300162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.300162 (E_RNA) where: Base-Base interactions energy: -494.113 where: short stacking energy: -213.030 Base-Backbone interact. energy: -1.756 local terms energy: -251.430834 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -60.689 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -54.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -637.084816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.084816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.084816 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -184.524 Base-Backbone interact. energy: -2.287 local terms energy: -213.328283 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -604.981745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.981745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.981745 (E_RNA) where: Base-Base interactions energy: -389.338 where: short stacking energy: -179.275 Base-Backbone interact. energy: -1.293 local terms energy: -214.350663 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -28.803 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: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -439.822863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.822863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.822863 (E_RNA) where: Base-Base interactions energy: -248.417 where: short stacking energy: -120.335 Base-Backbone interact. energy: -1.154 local terms energy: -190.251804 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -13.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -340.003146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.003146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.003146 (E_RNA) where: Base-Base interactions energy: -161.197 where: short stacking energy: -90.899 Base-Backbone interact. energy: -1.260 local terms energy: -177.546561 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1090.687942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.687942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.687942 (E_RNA) where: Base-Base interactions energy: -761.935 where: short stacking energy: -321.321 Base-Backbone interact. energy: -2.153 local terms energy: -326.599444 where: bonds (distance) C4'-P energy: -62.988 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -95.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1028.076238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.076238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.076238 (E_RNA) where: Base-Base interactions energy: -707.115 where: short stacking energy: -302.816 Base-Backbone interact. energy: 0.807 local terms energy: -321.767878 where: bonds (distance) C4'-P energy: -61.531 bonds (distance) P-C4' energy: -66.188 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -88.944 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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -993.024411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.024411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.024411 (E_RNA) where: Base-Base interactions energy: -693.042 where: short stacking energy: -284.692 Base-Backbone interact. energy: 0.315 local terms energy: -300.297609 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -79.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -881.939291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.939291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.939291 (E_RNA) where: Base-Base interactions energy: -590.847 where: short stacking energy: -266.408 Base-Backbone interact. energy: -1.575 local terms energy: -289.517793 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -69.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -864.830555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.830555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.830555 (E_RNA) where: Base-Base interactions energy: -576.612 where: short stacking energy: -244.906 Base-Backbone interact. energy: -4.751 local terms energy: -283.467402 where: bonds (distance) C4'-P energy: -60.206 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -67.224 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -63.797 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: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -739.976294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.976294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.976294 (E_RNA) where: Base-Base interactions energy: -504.614 where: short stacking energy: -225.160 Base-Backbone interact. energy: -1.293 local terms energy: -234.069454 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -621.184128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.184128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.184128 (E_RNA) where: Base-Base interactions energy: -396.412 where: short stacking energy: -189.272 Base-Backbone interact. energy: -1.089 local terms energy: -223.683786 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -615.005352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.005352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.005352 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -158.197 Base-Backbone interact. energy: -2.000 local terms energy: -226.443205 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -388.258949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.258949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.258949 (E_RNA) where: Base-Base interactions energy: -189.654 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.337 local terms energy: -198.268137 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -415.180280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.180280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.180280 (E_RNA) where: Base-Base interactions energy: -221.034 where: short stacking energy: -122.741 Base-Backbone interact. energy: -0.646 local terms energy: -193.500148 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1072.804817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.804817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.804817 (E_RNA) where: Base-Base interactions energy: -754.973 where: short stacking energy: -324.837 Base-Backbone interact. energy: -2.511 local terms energy: -315.320943 where: bonds (distance) C4'-P energy: -63.977 bonds (distance) P-C4' energy: -62.335 flat angles C4'-P-C4' energy: -65.764 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -87.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1011.569244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.569244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.569244 (E_RNA) where: Base-Base interactions energy: -699.776 where: short stacking energy: -317.080 Base-Backbone interact. energy: -1.180 local terms energy: -310.613089 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -84.715 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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1000.062554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.062554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.062554 (E_RNA) where: Base-Base interactions energy: -681.582 where: short stacking energy: -305.755 Base-Backbone interact. energy: -1.447 local terms energy: -317.033553 where: bonds (distance) C4'-P energy: -61.399 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -93.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -881.620078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.620078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.620078 (E_RNA) where: Base-Base interactions energy: -589.096 where: short stacking energy: -259.322 Base-Backbone interact. energy: -2.809 local terms energy: -289.715946 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -836.974036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.974036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.974036 (E_RNA) where: Base-Base interactions energy: -569.397 where: short stacking energy: -244.591 Base-Backbone interact. energy: -3.315 local terms energy: -264.261797 where: bonds (distance) C4'-P energy: -53.481 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -60.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -714.283119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.283119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.283119 (E_RNA) where: Base-Base interactions energy: -470.581 where: short stacking energy: -201.213 Base-Backbone interact. energy: 6.229 local terms energy: -249.931220 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -639.387100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.387100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.387100 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -191.366 Base-Backbone interact. energy: -3.334 local terms energy: -232.154784 where: bonds (distance) C4'-P energy: -63.486 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -579.984882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.984882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.984882 (E_RNA) where: Base-Base interactions energy: -375.886 where: short stacking energy: -168.477 Base-Backbone interact. energy: -1.700 local terms energy: -202.399036 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -356.428960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.428960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.428960 (E_RNA) where: Base-Base interactions energy: -169.515 where: short stacking energy: -109.368 Base-Backbone interact. energy: 3.297 local terms energy: -190.211478 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -396.430315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.430315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.430315 (E_RNA) where: Base-Base interactions energy: -209.682 where: short stacking energy: -109.934 Base-Backbone interact. energy: 0.154 local terms energy: -186.902135 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1060.235205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.235205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.235205 (E_RNA) where: Base-Base interactions energy: -731.335 where: short stacking energy: -312.461 Base-Backbone interact. energy: -2.328 local terms energy: -326.572154 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -67.375 flat angles P-C4'-P energy: -49.699 tors. eta vs tors. theta energy: -96.053 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1015.334370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.334370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.334370 (E_RNA) where: Base-Base interactions energy: -692.999 where: short stacking energy: -301.383 Base-Backbone interact. energy: -2.503 local terms energy: -319.832386 where: bonds (distance) C4'-P energy: -60.170 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -63.864 flat angles P-C4'-P energy: -52.662 tors. eta vs tors. theta energy: -84.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -987.278355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.278355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.278355 (E_RNA) where: Base-Base interactions energy: -681.179 where: short stacking energy: -307.953 Base-Backbone interact. energy: 0.685 local terms energy: -306.784345 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -60.090 flat angles C4'-P-C4' energy: -61.917 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -86.742 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -860.710585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.710585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.710585 (E_RNA) where: Base-Base interactions energy: -594.068 where: short stacking energy: -252.211 Base-Backbone interact. energy: -2.925 local terms energy: -263.717666 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -57.892 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -61.785 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -815.183352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.183352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.183352 (E_RNA) where: Base-Base interactions energy: -559.397 where: short stacking energy: -226.965 Base-Backbone interact. energy: -2.056 local terms energy: -253.730120 where: bonds (distance) C4'-P energy: -60.605 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -58.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -699.057000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.057000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.057000 (E_RNA) where: Base-Base interactions energy: -448.841 where: short stacking energy: -205.207 Base-Backbone interact. energy: 4.784 local terms energy: -254.999817 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -636.321888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.321888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.321888 (E_RNA) where: Base-Base interactions energy: -395.547 where: short stacking energy: -189.430 Base-Backbone interact. energy: 3.041 local terms energy: -243.816000 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -60.848 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -32.509 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -569.564820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.564820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.564820 (E_RNA) where: Base-Base interactions energy: -368.377 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.081 local terms energy: -201.106626 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -429.884542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.884542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.884542 (E_RNA) where: Base-Base interactions energy: -242.520 where: short stacking energy: -117.647 Base-Backbone interact. energy: 0.913 local terms energy: -188.277440 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -354.527292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.527292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.527292 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -98.309 Base-Backbone interact. energy: -2.193 local terms energy: -159.174940 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1072.911539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.911539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.911539 (E_RNA) where: Base-Base interactions energy: -740.682 where: short stacking energy: -318.821 Base-Backbone interact. energy: -0.509 local terms energy: -331.719848 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -68.493 flat angles P-C4'-P energy: -52.874 tors. eta vs tors. theta energy: -84.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1001.840614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.840614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.840614 (E_RNA) where: Base-Base interactions energy: -682.248 where: short stacking energy: -309.539 Base-Backbone interact. energy: -1.810 local terms energy: -317.783122 where: bonds (distance) C4'-P energy: -57.347 bonds (distance) P-C4' energy: -61.628 flat angles C4'-P-C4' energy: -71.387 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -81.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1010.350706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.350706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.350706 (E_RNA) where: Base-Base interactions energy: -683.495 where: short stacking energy: -305.468 Base-Backbone interact. energy: -1.281 local terms energy: -325.575380 where: bonds (distance) C4'-P energy: -63.411 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -65.713 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -92.928 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -868.209203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.209203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.209203 (E_RNA) where: Base-Base interactions energy: -584.937 where: short stacking energy: -251.382 Base-Backbone interact. energy: -3.152 local terms energy: -280.120207 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -58.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -836.486636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.486636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.486636 (E_RNA) where: Base-Base interactions energy: -550.858 where: short stacking energy: -228.828 Base-Backbone interact. energy: -0.867 local terms energy: -284.761545 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -68.117 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -739.238256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.238256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.238256 (E_RNA) where: Base-Base interactions energy: -493.601 where: short stacking energy: -214.722 Base-Backbone interact. energy: -2.262 local terms energy: -243.375201 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -49.915 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: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -589.615959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615959 (E_RNA) where: Base-Base interactions energy: -377.128 where: short stacking energy: -183.368 Base-Backbone interact. energy: -1.361 local terms energy: -211.126827 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -63.881 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -564.739288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.739288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.739288 (E_RNA) where: Base-Base interactions energy: -359.219 where: short stacking energy: -173.349 Base-Backbone interact. energy: 0.448 local terms energy: -205.968106 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -35.870 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: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -421.793176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.793176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.793176 (E_RNA) where: Base-Base interactions energy: -226.466 where: short stacking energy: -125.476 Base-Backbone interact. energy: -1.051 local terms energy: -194.275892 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -11.593 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -300.187952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.187952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.187952 (E_RNA) where: Base-Base interactions energy: -145.757 where: short stacking energy: -80.084 Base-Backbone interact. energy: -1.495 local terms energy: -152.935596 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -23.076 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1059.629104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.629104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.629104 (E_RNA) where: Base-Base interactions energy: -725.753 where: short stacking energy: -313.323 Base-Backbone interact. energy: -3.470 local terms energy: -330.405214 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -65.296 flat angles P-C4'-P energy: -51.796 tors. eta vs tors. theta energy: -96.545 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: 182 Temperature: 0.950000 Total energy: -995.701148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.701148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.701148 (E_RNA) where: Base-Base interactions energy: -670.475 where: short stacking energy: -303.207 Base-Backbone interact. energy: -2.116 local terms energy: -323.110069 where: bonds (distance) C4'-P energy: -60.750 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -50.244 tors. eta vs tors. theta energy: -82.932 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1031.654965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.654965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.654965 (E_RNA) where: Base-Base interactions energy: -721.191 where: short stacking energy: -316.643 Base-Backbone interact. energy: -3.193 local terms energy: -307.270802 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -59.190 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -91.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -889.708353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.708353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.708353 (E_RNA) where: Base-Base interactions energy: -611.836 where: short stacking energy: -255.122 Base-Backbone interact. energy: -4.476 local terms energy: -273.396737 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -813.383251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.383251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.383251 (E_RNA) where: Base-Base interactions energy: -544.947 where: short stacking energy: -237.833 Base-Backbone interact. energy: 0.410 local terms energy: -268.846522 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -64.143 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -738.076871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.076871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.076871 (E_RNA) where: Base-Base interactions energy: -489.247 where: short stacking energy: -208.995 Base-Backbone interact. energy: -1.555 local terms energy: -247.275178 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -49.513 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: 182 Temperature: 1.200000 Total energy: -604.711554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.711554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.711554 (E_RNA) where: Base-Base interactions energy: -378.665 where: short stacking energy: -183.391 Base-Backbone interact. energy: -1.201 local terms energy: -224.845982 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -64.406 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -41.396 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -575.022154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.022154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.022154 (E_RNA) where: Base-Base interactions energy: -369.091 where: short stacking energy: -167.305 Base-Backbone interact. energy: 0.569 local terms energy: -206.499569 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -418.299559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.299559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.299559 (E_RNA) where: Base-Base interactions energy: -225.751 where: short stacking energy: -121.362 Base-Backbone interact. energy: 0.065 local terms energy: -192.612966 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -30.741 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: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -341.862896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.862896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.862896 (E_RNA) where: Base-Base interactions energy: -167.471 where: short stacking energy: -95.090 Base-Backbone interact. energy: -3.272 local terms energy: -171.119841 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1059.118309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.118309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.118309 (E_RNA) where: Base-Base interactions energy: -743.868 where: short stacking energy: -315.765 Base-Backbone interact. energy: -1.226 local terms energy: -314.024929 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -87.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1050.354037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.354037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.354037 (E_RNA) where: Base-Base interactions energy: -734.210 where: short stacking energy: -325.806 Base-Backbone interact. energy: -2.626 local terms energy: -313.517331 where: bonds (distance) C4'-P energy: -59.807 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -64.557 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -90.973 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: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -996.665919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.665919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.665919 (E_RNA) where: Base-Base interactions energy: -685.592 where: short stacking energy: -310.070 Base-Backbone interact. energy: 1.444 local terms energy: -312.518160 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -60.460 flat angles C4'-P-C4' energy: -73.132 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -83.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -880.819324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.819324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.819324 (E_RNA) where: Base-Base interactions energy: -608.140 where: short stacking energy: -240.769 Base-Backbone interact. energy: -2.636 local terms energy: -270.042662 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -61.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -815.577238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.577238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.577238 (E_RNA) where: Base-Base interactions energy: -549.418 where: short stacking energy: -239.884 Base-Backbone interact. energy: -2.676 local terms energy: -263.483503 where: bonds (distance) C4'-P energy: -64.562 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -57.564 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: 183 Temperature: 1.150000 Total energy: -724.379027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.379027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.379027 (E_RNA) where: Base-Base interactions energy: -476.368 where: short stacking energy: -214.194 Base-Backbone interact. energy: -1.825 local terms energy: -246.186280 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -606.302759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.302759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.302759 (E_RNA) where: Base-Base interactions energy: -382.699 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.353 local terms energy: -223.250767 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -564.523768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.523768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.523768 (E_RNA) where: Base-Base interactions energy: -359.507 where: short stacking energy: -159.319 Base-Backbone interact. energy: -1.416 local terms energy: -203.600988 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -440.120026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.120026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.120026 (E_RNA) where: Base-Base interactions energy: -250.606 where: short stacking energy: -140.053 Base-Backbone interact. energy: -1.593 local terms energy: -187.921242 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -332.459439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.459439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.459439 (E_RNA) where: Base-Base interactions energy: -165.995 where: short stacking energy: -85.167 Base-Backbone interact. energy: 1.837 local terms energy: -168.301259 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: 1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1059.253166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.253166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.253166 (E_RNA) where: Base-Base interactions energy: -741.675 where: short stacking energy: -311.030 Base-Backbone interact. energy: -0.260 local terms energy: -317.317996 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -70.811 flat angles P-C4'-P energy: -48.955 tors. eta vs tors. theta energy: -89.853 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1013.438741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.438741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.438741 (E_RNA) where: Base-Base interactions energy: -696.506 where: short stacking energy: -325.033 Base-Backbone interact. energy: -0.719 local terms energy: -316.213345 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -60.273 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -96.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -987.607117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.607117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.607117 (E_RNA) where: Base-Base interactions energy: -678.128 where: short stacking energy: -294.126 Base-Backbone interact. energy: -1.871 local terms energy: -307.608430 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -66.845 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -87.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -879.473950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.473950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.473950 (E_RNA) where: Base-Base interactions energy: -605.240 where: short stacking energy: -244.944 Base-Backbone interact. energy: -2.352 local terms energy: -271.882362 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -64.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -786.252247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.252247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.252247 (E_RNA) where: Base-Base interactions energy: -533.871 where: short stacking energy: -232.964 Base-Backbone interact. energy: 2.083 local terms energy: -254.463627 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -60.052 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: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -745.285435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.285435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.285435 (E_RNA) where: Base-Base interactions energy: -478.431 where: short stacking energy: -213.700 Base-Backbone interact. energy: -0.607 local terms energy: -266.247478 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -57.597 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: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -629.006325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.006325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.006325 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.785 local terms energy: -209.290270 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -500.193058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.193058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.193058 (E_RNA) where: Base-Base interactions energy: -315.173 where: short stacking energy: -137.108 Base-Backbone interact. energy: -3.537 local terms energy: -181.482665 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -20.134 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -330.110818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.110818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.110818 (E_RNA) where: Base-Base interactions energy: -156.460 where: short stacking energy: -96.660 Base-Backbone interact. energy: 0.971 local terms energy: -174.621990 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -383.218514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.218514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.218514 (E_RNA) where: Base-Base interactions energy: -218.690 where: short stacking energy: -108.543 Base-Backbone interact. energy: 0.471 local terms energy: -164.999826 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -0.164 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: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1074.888944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.888944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.888944 (E_RNA) where: Base-Base interactions energy: -733.929 where: short stacking energy: -315.611 Base-Backbone interact. energy: -2.607 local terms energy: -338.352159 where: bonds (distance) C4'-P energy: -62.719 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -69.924 flat angles P-C4'-P energy: -53.653 tors. eta vs tors. theta energy: -91.837 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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1021.497370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.497370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.497370 (E_RNA) where: Base-Base interactions energy: -692.904 where: short stacking energy: -318.941 Base-Backbone interact. energy: -1.158 local terms energy: -327.435863 where: bonds (distance) C4'-P energy: -59.934 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -49.510 tors. eta vs tors. theta energy: -93.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -977.703088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.703088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.703088 (E_RNA) where: Base-Base interactions energy: -663.832 where: short stacking energy: -282.439 Base-Backbone interact. energy: -1.101 local terms energy: -312.770318 where: bonds (distance) C4'-P energy: -63.852 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -60.725 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -85.688 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: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -867.877488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.877488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.877488 (E_RNA) where: Base-Base interactions energy: -604.152 where: short stacking energy: -256.065 Base-Backbone interact. energy: -0.505 local terms energy: -263.220279 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -59.974 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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -800.004147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.004147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.004147 (E_RNA) where: Base-Base interactions energy: -540.382 where: short stacking energy: -236.432 Base-Backbone interact. energy: -0.604 local terms energy: -259.017674 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -60.676 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -57.207 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: 185 Temperature: 1.150000 Total energy: -767.459443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.459443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.459443 (E_RNA) where: Base-Base interactions energy: -520.601 where: short stacking energy: -219.153 Base-Backbone interact. energy: 0.333 local terms energy: -247.192185 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -47.170 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: 185 Temperature: 1.200000 Total energy: -655.144019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.144019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.144019 (E_RNA) where: Base-Base interactions energy: -413.910 where: short stacking energy: -180.026 Base-Backbone interact. energy: -0.956 local terms energy: -240.278621 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -494.715652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.715652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.715652 (E_RNA) where: Base-Base interactions energy: -301.742 where: short stacking energy: -128.781 Base-Backbone interact. energy: -1.646 local terms energy: -191.327358 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -408.819201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.819201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.819201 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -125.850 Base-Backbone interact. energy: 0.084 local terms energy: -170.048937 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -11.724 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: 185 Temperature: 1.350000 Total energy: -399.630313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.630313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.630313 (E_RNA) where: Base-Base interactions energy: -234.436 where: short stacking energy: -108.630 Base-Backbone interact. energy: -1.963 local terms energy: -163.231871 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1069.887761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.887761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.887761 (E_RNA) where: Base-Base interactions energy: -747.606 where: short stacking energy: -316.920 Base-Backbone interact. energy: -0.905 local terms energy: -321.376151 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -67.824 flat angles P-C4'-P energy: -50.416 tors. eta vs tors. theta energy: -89.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1014.874084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.874084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.874084 (E_RNA) where: Base-Base interactions energy: -701.742 where: short stacking energy: -305.937 Base-Backbone interact. energy: -1.937 local terms energy: -311.195218 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -49.210 tors. eta vs tors. theta energy: -87.666 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -995.682822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.682822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.682822 (E_RNA) where: Base-Base interactions energy: -694.652 where: short stacking energy: -296.456 Base-Backbone interact. energy: -1.457 local terms energy: -299.573289 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -81.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -854.300947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.300947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.300947 (E_RNA) where: Base-Base interactions energy: -569.619 where: short stacking energy: -251.570 Base-Backbone interact. energy: -1.780 local terms energy: -282.902251 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -65.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -844.080966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.080966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.080966 (E_RNA) where: Base-Base interactions energy: -573.880 where: short stacking energy: -253.685 Base-Backbone interact. energy: -1.882 local terms energy: -268.319619 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -44.291 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -733.875988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.875988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.875988 (E_RNA) where: Base-Base interactions energy: -468.419 where: short stacking energy: -193.120 Base-Backbone interact. energy: 0.421 local terms energy: -265.878606 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -65.508 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -657.236820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.236820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.236820 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -186.931 Base-Backbone interact. energy: 1.117 local terms energy: -242.807153 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -508.525233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.525233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.525233 (E_RNA) where: Base-Base interactions energy: -293.426 where: short stacking energy: -141.339 Base-Backbone interact. energy: -0.678 local terms energy: -214.421325 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -413.305000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.305000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.305000 (E_RNA) where: Base-Base interactions energy: -242.148 where: short stacking energy: -127.073 Base-Backbone interact. energy: 1.610 local terms energy: -172.767720 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -22.345 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: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -412.442228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.442228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.442228 (E_RNA) where: Base-Base interactions energy: -231.761 where: short stacking energy: -121.240 Base-Backbone interact. energy: -0.791 local terms energy: -179.889772 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -13.244 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: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1061.206484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.206484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.206484 (E_RNA) where: Base-Base interactions energy: -726.073 where: short stacking energy: -317.436 Base-Backbone interact. energy: -0.840 local terms energy: -334.293459 where: bonds (distance) C4'-P energy: -61.658 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -69.971 flat angles P-C4'-P energy: -57.597 tors. eta vs tors. theta energy: -90.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1015.052057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.052057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.052057 (E_RNA) where: Base-Base interactions energy: -696.613 where: short stacking energy: -316.168 Base-Backbone interact. energy: -1.209 local terms energy: -317.230144 where: bonds (distance) C4'-P energy: -63.991 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -83.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1003.182411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.182411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.182411 (E_RNA) where: Base-Base interactions energy: -707.026 where: short stacking energy: -317.426 Base-Backbone interact. energy: -0.075 local terms energy: -296.081044 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -70.602 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -88.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -869.555102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.555102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.555102 (E_RNA) where: Base-Base interactions energy: -581.255 where: short stacking energy: -257.896 Base-Backbone interact. energy: -2.998 local terms energy: -285.301921 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -65.426 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -68.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -826.375468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.375468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.375468 (E_RNA) where: Base-Base interactions energy: -545.623 where: short stacking energy: -251.099 Base-Backbone interact. energy: 0.446 local terms energy: -281.198012 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -65.902 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -73.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -709.322018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.322018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.322018 (E_RNA) where: Base-Base interactions energy: -446.600 where: short stacking energy: -191.926 Base-Backbone interact. energy: -0.313 local terms energy: -262.408723 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -51.671 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: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -654.417709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.417709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.417709 (E_RNA) where: Base-Base interactions energy: -408.216 where: short stacking energy: -174.269 Base-Backbone interact. energy: -1.185 local terms energy: -245.016335 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -44.788 tors. eta vs tors. theta energy: -31.730 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: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -549.546951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.546951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.546951 (E_RNA) where: Base-Base interactions energy: -341.204 where: short stacking energy: -172.651 Base-Backbone interact. energy: 1.232 local terms energy: -209.574635 where: bonds (distance) C4'-P energy: -63.764 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -439.507727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.507727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.507727 (E_RNA) where: Base-Base interactions energy: -244.362 where: short stacking energy: -115.728 Base-Backbone interact. energy: -0.853 local terms energy: -194.292351 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -452.687778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.687778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.687778 (E_RNA) where: Base-Base interactions energy: -294.532 where: short stacking energy: -144.598 Base-Backbone interact. energy: -1.125 local terms energy: -157.030634 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1070.920967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.920967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.920967 (E_RNA) where: Base-Base interactions energy: -742.788 where: short stacking energy: -299.269 Base-Backbone interact. energy: -3.574 local terms energy: -324.559481 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -63.375 flat angles P-C4'-P energy: -51.471 tors. eta vs tors. theta energy: -96.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1015.727796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.727796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.727796 (E_RNA) where: Base-Base interactions energy: -688.590 where: short stacking energy: -297.455 Base-Backbone interact. energy: -1.620 local terms energy: -325.518047 where: bonds (distance) C4'-P energy: -65.136 bonds (distance) P-C4' energy: -59.438 flat angles C4'-P-C4' energy: -71.662 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -87.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -982.791391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.791391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.791391 (E_RNA) where: Base-Base interactions energy: -674.738 where: short stacking energy: -305.411 Base-Backbone interact. energy: 0.333 local terms energy: -308.385822 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -72.921 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -89.360 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -828.094337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.094337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.094337 (E_RNA) where: Base-Base interactions energy: -545.384 where: short stacking energy: -253.310 Base-Backbone interact. energy: -0.164 local terms energy: -282.546669 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -67.256 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -797.069221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.069221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.069221 (E_RNA) where: Base-Base interactions energy: -529.444 where: short stacking energy: -219.634 Base-Backbone interact. energy: -1.276 local terms energy: -266.348838 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -52.336 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: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -673.350209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.350209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.350209 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -202.183 Base-Backbone interact. energy: 3.618 local terms energy: -235.883281 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -61.820 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -44.721 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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -631.459910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.459910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.459910 (E_RNA) where: Base-Base interactions energy: -407.388 where: short stacking energy: -176.782 Base-Backbone interact. energy: 0.105 local terms energy: -224.177762 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -62.416 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -35.185 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: 188 Temperature: 1.250000 Total energy: -530.313075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.313075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.313075 (E_RNA) where: Base-Base interactions energy: -326.516 where: short stacking energy: -143.888 Base-Backbone interact. energy: -0.474 local terms energy: -203.323378 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -532.194866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.194866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.194866 (E_RNA) where: Base-Base interactions energy: -335.173 where: short stacking energy: -154.010 Base-Backbone interact. energy: -2.255 local terms energy: -194.766198 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -26.250 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: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -404.746746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.746746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.746746 (E_RNA) where: Base-Base interactions energy: -228.826 where: short stacking energy: -115.834 Base-Backbone interact. energy: -0.133 local terms energy: -175.787518 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1069.584624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.584624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.584624 (E_RNA) where: Base-Base interactions energy: -747.702 where: short stacking energy: -315.190 Base-Backbone interact. energy: 2.448 local terms energy: -324.330680 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -67.810 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -87.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1014.038303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.038303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.038303 (E_RNA) where: Base-Base interactions energy: -707.244 where: short stacking energy: -299.051 Base-Backbone interact. energy: -0.607 local terms energy: -306.187432 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -60.671 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -87.445 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: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1007.202651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.202651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.202651 (E_RNA) where: Base-Base interactions energy: -688.734 where: short stacking energy: -304.161 Base-Backbone interact. energy: -1.739 local terms energy: -316.729223 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -92.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -840.575933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.575933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.575933 (E_RNA) where: Base-Base interactions energy: -554.021 where: short stacking energy: -248.181 Base-Backbone interact. energy: -2.477 local terms energy: -284.077766 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -72.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -810.939830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.939830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.939830 (E_RNA) where: Base-Base interactions energy: -554.554 where: short stacking energy: -240.251 Base-Backbone interact. energy: -1.776 local terms energy: -254.610443 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -65.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -671.244550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.244550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.244550 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -197.483 Base-Backbone interact. energy: -1.893 local terms energy: -234.455343 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -34.293 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -627.729265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.729265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.729265 (E_RNA) where: Base-Base interactions energy: -412.614 where: short stacking energy: -166.737 Base-Backbone interact. energy: -1.787 local terms energy: -213.327766 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -30.879 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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -530.176548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.176548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.176548 (E_RNA) where: Base-Base interactions energy: -320.706 where: short stacking energy: -155.055 Base-Backbone interact. energy: -1.408 local terms energy: -208.062147 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -476.212431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.212431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.212431 (E_RNA) where: Base-Base interactions energy: -292.803 where: short stacking energy: -142.768 Base-Backbone interact. energy: 0.404 local terms energy: -183.813611 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -398.100701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.100701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.100701 (E_RNA) where: Base-Base interactions energy: -229.103 where: short stacking energy: -93.852 Base-Backbone interact. energy: 1.426 local terms energy: -170.423661 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1062.442587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.442587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.442587 (E_RNA) where: Base-Base interactions energy: -740.596 where: short stacking energy: -311.487 Base-Backbone interact. energy: -0.909 local terms energy: -320.937690 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -60.981 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -91.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1021.375981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.375981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.375981 (E_RNA) where: Base-Base interactions energy: -717.664 where: short stacking energy: -317.947 Base-Backbone interact. energy: 0.404 local terms energy: -304.115165 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -86.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1008.983110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.983110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.983110 (E_RNA) where: Base-Base interactions energy: -681.736 where: short stacking energy: -301.603 Base-Backbone interact. energy: -1.498 local terms energy: -325.749271 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -67.264 flat angles C4'-P-C4' energy: -65.335 flat angles P-C4'-P energy: -53.386 tors. eta vs tors. theta energy: -91.652 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: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -815.352708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.352708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.352708 (E_RNA) where: Base-Base interactions energy: -541.878 where: short stacking energy: -233.679 Base-Backbone interact. energy: -1.371 local terms energy: -272.103465 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -67.606 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -51.379 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: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -808.585883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.585883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.585883 (E_RNA) where: Base-Base interactions energy: -549.499 where: short stacking energy: -236.372 Base-Backbone interact. energy: -0.674 local terms energy: -258.412924 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -71.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -658.964801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.964801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.964801 (E_RNA) where: Base-Base interactions energy: -407.937 where: short stacking energy: -178.069 Base-Backbone interact. energy: -0.925 local terms energy: -250.102905 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -35.823 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: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -659.855258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.855258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.855258 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -188.166 Base-Backbone interact. energy: 0.660 local terms energy: -250.190265 where: bonds (distance) C4'-P energy: -65.488 bonds (distance) P-C4' energy: -58.003 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -506.055147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.055147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.055147 (E_RNA) where: Base-Base interactions energy: -296.286 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.760 local terms energy: -209.009403 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -474.932848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.932848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.932848 (E_RNA) where: Base-Base interactions energy: -276.914 where: short stacking energy: -144.553 Base-Backbone interact. energy: 0.497 local terms energy: -198.516247 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -390.647548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.647548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.647548 (E_RNA) where: Base-Base interactions energy: -215.422 where: short stacking energy: -114.305 Base-Backbone interact. energy: 0.542 local terms energy: -175.766919 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1061.928055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.928055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.928055 (E_RNA) where: Base-Base interactions energy: -740.247 where: short stacking energy: -317.231 Base-Backbone interact. energy: -2.700 local terms energy: -318.980629 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -66.750 flat angles P-C4'-P energy: -45.528 tors. eta vs tors. theta energy: -89.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1002.245073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.245073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.245073 (E_RNA) where: Base-Base interactions energy: -690.506 where: short stacking energy: -293.866 Base-Backbone interact. energy: -1.456 local terms energy: -310.283482 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -84.141 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: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1023.203564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.203564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.203564 (E_RNA) where: Base-Base interactions energy: -693.549 where: short stacking energy: -315.706 Base-Backbone interact. energy: -3.328 local terms energy: -326.326057 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -56.047 flat angles C4'-P-C4' energy: -71.171 flat angles P-C4'-P energy: -49.201 tors. eta vs tors. theta energy: -91.771 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: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -830.059211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.059211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.059211 (E_RNA) where: Base-Base interactions energy: -537.395 where: short stacking energy: -248.358 Base-Backbone interact. energy: -1.143 local terms energy: -291.521020 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -49.012 tors. eta vs tors. theta energy: -71.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -794.024325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.024325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.024325 (E_RNA) where: Base-Base interactions energy: -528.476 where: short stacking energy: -226.213 Base-Backbone interact. energy: -0.259 local terms energy: -265.289975 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -66.061 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -57.155 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -711.231184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.231184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.231184 (E_RNA) where: Base-Base interactions energy: -480.928 where: short stacking energy: -231.502 Base-Backbone interact. energy: 0.808 local terms energy: -231.111119 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -40.445 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -621.630741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.630741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.630741 (E_RNA) where: Base-Base interactions energy: -423.239 where: short stacking energy: -186.055 Base-Backbone interact. energy: 1.316 local terms energy: -199.708501 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -516.545689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.545689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.545689 (E_RNA) where: Base-Base interactions energy: -304.203 where: short stacking energy: -151.131 Base-Backbone interact. energy: -1.760 local terms energy: -210.583331 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -28.933 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: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -510.351758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.351758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.351758 (E_RNA) where: Base-Base interactions energy: -329.037 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.516 local terms energy: -180.798300 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -397.291355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.291355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.291355 (E_RNA) where: Base-Base interactions energy: -225.704 where: short stacking energy: -121.723 Base-Backbone interact. energy: 4.260 local terms energy: -175.847013 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -4.695 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: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1057.682483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.682483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.682483 (E_RNA) where: Base-Base interactions energy: -742.945 where: short stacking energy: -311.289 Base-Backbone interact. energy: -1.757 local terms energy: -312.980444 where: bonds (distance) C4'-P energy: -65.972 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -67.638 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -87.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1012.716950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.716950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.716950 (E_RNA) where: Base-Base interactions energy: -701.239 where: short stacking energy: -305.383 Base-Backbone interact. energy: -1.602 local terms energy: -309.876553 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -67.926 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -84.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1010.898139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.898139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.898139 (E_RNA) where: Base-Base interactions energy: -692.471 where: short stacking energy: -313.284 Base-Backbone interact. energy: -2.283 local terms energy: -316.144085 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -74.987 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -81.626 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -837.360468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.360468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.360468 (E_RNA) where: Base-Base interactions energy: -546.298 where: short stacking energy: -251.803 Base-Backbone interact. energy: -4.404 local terms energy: -286.658220 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -63.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -792.435585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.435585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.435585 (E_RNA) where: Base-Base interactions energy: -511.714 where: short stacking energy: -231.491 Base-Backbone interact. energy: 0.203 local terms energy: -280.924970 where: bonds (distance) C4'-P energy: -54.555 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -63.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -694.406238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.406238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.406238 (E_RNA) where: Base-Base interactions energy: -440.975 where: short stacking energy: -185.362 Base-Backbone interact. energy: -0.957 local terms energy: -252.474797 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -67.935 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -636.516414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.516414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.516414 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -180.565 Base-Backbone interact. energy: -3.161 local terms energy: -212.378198 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -58.375 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -41.870 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -503.523679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.523679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.523679 (E_RNA) where: Base-Base interactions energy: -292.805 where: short stacking energy: -159.045 Base-Backbone interact. energy: -1.357 local terms energy: -209.360770 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -492.132740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.132740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.132740 (E_RNA) where: Base-Base interactions energy: -317.092 where: short stacking energy: -155.990 Base-Backbone interact. energy: 3.496 local terms energy: -178.535912 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -24.204 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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -425.159681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.159681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.159681 (E_RNA) where: Base-Base interactions energy: -230.390 where: short stacking energy: -118.375 Base-Backbone interact. energy: -1.913 local terms energy: -192.856949 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1052.118294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.118294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.118294 (E_RNA) where: Base-Base interactions energy: -721.045 where: short stacking energy: -312.686 Base-Backbone interact. energy: -2.787 local terms energy: -328.285955 where: bonds (distance) C4'-P energy: -64.273 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -65.484 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -93.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1014.501510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.501510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.501510 (E_RNA) where: Base-Base interactions energy: -696.406 where: short stacking energy: -309.071 Base-Backbone interact. energy: -0.968 local terms energy: -317.127359 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -68.959 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -89.269 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: 193 Temperature: 1.000000 Total energy: -1001.109332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.109332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.109332 (E_RNA) where: Base-Base interactions energy: -689.185 where: short stacking energy: -295.779 Base-Backbone interact. energy: -2.943 local terms energy: -308.980882 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -87.787 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: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -845.024619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.024619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.024619 (E_RNA) where: Base-Base interactions energy: -551.128 where: short stacking energy: -251.754 Base-Backbone interact. energy: 0.035 local terms energy: -293.931092 where: bonds (distance) C4'-P energy: -62.555 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -46.738 tors. eta vs tors. theta energy: -79.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -823.329606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.329606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.329606 (E_RNA) where: Base-Base interactions energy: -561.644 where: short stacking energy: -236.384 Base-Backbone interact. energy: -1.815 local terms energy: -259.870321 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -62.317 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: 193 Temperature: 1.150000 Total energy: -685.930169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.930169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.930169 (E_RNA) where: Base-Base interactions energy: -440.586 where: short stacking energy: -184.398 Base-Backbone interact. energy: -0.428 local terms energy: -244.915535 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -633.207590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.207590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.207590 (E_RNA) where: Base-Base interactions energy: -406.156 where: short stacking energy: -175.494 Base-Backbone interact. energy: -0.037 local terms energy: -227.014635 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -534.298282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.298282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.298282 (E_RNA) where: Base-Base interactions energy: -311.003 where: short stacking energy: -148.594 Base-Backbone interact. energy: -2.467 local terms energy: -220.828492 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -442.497080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.497080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.497080 (E_RNA) where: Base-Base interactions energy: -249.658 where: short stacking energy: -111.978 Base-Backbone interact. energy: -1.129 local terms energy: -191.710497 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -427.347382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.347382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.347382 (E_RNA) where: Base-Base interactions energy: -220.633 where: short stacking energy: -105.294 Base-Backbone interact. energy: -1.951 local terms energy: -204.763415 where: bonds (distance) C4'-P energy: -55.467 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1061.471021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.471021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.471021 (E_RNA) where: Base-Base interactions energy: -735.359 where: short stacking energy: -317.326 Base-Backbone interact. energy: -0.286 local terms energy: -325.826348 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -69.389 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -96.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1007.766023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.766023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.766023 (E_RNA) where: Base-Base interactions energy: -684.672 where: short stacking energy: -293.248 Base-Backbone interact. energy: -2.094 local terms energy: -320.999559 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -75.104 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -85.792 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -985.188010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.188010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.188010 (E_RNA) where: Base-Base interactions energy: -679.196 where: short stacking energy: -290.289 Base-Backbone interact. energy: 0.549 local terms energy: -306.541021 where: bonds (distance) C4'-P energy: -57.642 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -88.428 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: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -850.576360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.576360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.576360 (E_RNA) where: Base-Base interactions energy: -558.608 where: short stacking energy: -256.323 Base-Backbone interact. energy: -2.406 local terms energy: -289.562064 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -77.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -835.979024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.979024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.979024 (E_RNA) where: Base-Base interactions energy: -563.048 where: short stacking energy: -235.716 Base-Backbone interact. energy: -0.988 local terms energy: -271.942929 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -718.912844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.912844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.912844 (E_RNA) where: Base-Base interactions energy: -478.577 where: short stacking energy: -190.109 Base-Backbone interact. energy: -1.659 local terms energy: -238.676660 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -48.108 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: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -629.724124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.724124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.724124 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -183.016 Base-Backbone interact. energy: 0.201 local terms energy: -214.459994 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -523.698316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.698316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.698316 (E_RNA) where: Base-Base interactions energy: -315.373 where: short stacking energy: -155.595 Base-Backbone interact. energy: 3.514 local terms energy: -211.839197 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -428.165807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.165807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.165807 (E_RNA) where: Base-Base interactions energy: -224.241 where: short stacking energy: -122.162 Base-Backbone interact. energy: -1.212 local terms energy: -202.712268 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -388.299644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.299644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.299644 (E_RNA) where: Base-Base interactions energy: -204.981 where: short stacking energy: -104.188 Base-Backbone interact. energy: 7.077 local terms energy: -190.394853 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -9.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1058.135242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.135242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.135242 (E_RNA) where: Base-Base interactions energy: -747.947 where: short stacking energy: -311.284 Base-Backbone interact. energy: -0.064 local terms energy: -310.124164 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -64.664 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -90.809 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: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1020.989986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.989986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.989986 (E_RNA) where: Base-Base interactions energy: -689.445 where: short stacking energy: -307.518 Base-Backbone interact. energy: -0.563 local terms energy: -330.982721 where: bonds (distance) C4'-P energy: -60.811 bonds (distance) P-C4' energy: -68.101 flat angles C4'-P-C4' energy: -66.878 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -92.473 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -985.293701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.293701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.293701 (E_RNA) where: Base-Base interactions energy: -683.200 where: short stacking energy: -289.710 Base-Backbone interact. energy: 1.033 local terms energy: -303.127112 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -68.240 flat angles P-C4'-P energy: -50.810 tors. eta vs tors. theta energy: -82.564 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -849.283276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.283276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.283276 (E_RNA) where: Base-Base interactions energy: -580.735 where: short stacking energy: -247.191 Base-Backbone interact. energy: -2.285 local terms energy: -266.263907 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -66.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -841.167021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.167021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.167021 (E_RNA) where: Base-Base interactions energy: -582.323 where: short stacking energy: -268.087 Base-Backbone interact. energy: 0.744 local terms energy: -259.588020 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -62.071 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: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -691.871401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.871401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.871401 (E_RNA) where: Base-Base interactions energy: -461.663 where: short stacking energy: -204.525 Base-Backbone interact. energy: -2.685 local terms energy: -227.523002 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -45.359 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -636.138636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.138636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.138636 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -166.805 Base-Backbone interact. energy: -1.788 local terms energy: -211.235208 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -498.634278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.634278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.634278 (E_RNA) where: Base-Base interactions energy: -278.260 where: short stacking energy: -127.753 Base-Backbone interact. energy: -1.110 local terms energy: -219.264086 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -63.747 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -25.952 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: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -431.093738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.093738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.093738 (E_RNA) where: Base-Base interactions energy: -244.731 where: short stacking energy: -129.367 Base-Backbone interact. energy: 1.721 local terms energy: -188.083642 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -376.664912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.664912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.664912 (E_RNA) where: Base-Base interactions energy: -193.432 where: short stacking energy: -107.084 Base-Backbone interact. energy: 2.275 local terms energy: -185.508488 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1073.501705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.501705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.501705 (E_RNA) where: Base-Base interactions energy: -737.582 where: short stacking energy: -320.780 Base-Backbone interact. energy: -3.914 local terms energy: -332.005404 where: bonds (distance) C4'-P energy: -58.210 bonds (distance) P-C4' energy: -64.654 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -49.892 tors. eta vs tors. theta energy: -96.461 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: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1013.745595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.745595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.745595 (E_RNA) where: Base-Base interactions energy: -680.730 where: short stacking energy: -306.127 Base-Backbone interact. energy: -1.667 local terms energy: -331.349335 where: bonds (distance) C4'-P energy: -61.581 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -71.719 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -90.755 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1003.922191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.922191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.922191 (E_RNA) where: Base-Base interactions energy: -694.245 where: short stacking energy: -295.895 Base-Backbone interact. energy: 0.106 local terms energy: -309.783946 where: bonds (distance) C4'-P energy: -58.500 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -61.445 flat angles P-C4'-P energy: -45.969 tors. eta vs tors. theta energy: -88.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -853.369717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.369717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.369717 (E_RNA) where: Base-Base interactions energy: -582.624 where: short stacking energy: -249.581 Base-Backbone interact. energy: -2.701 local terms energy: -268.045122 where: bonds (distance) C4'-P energy: -58.858 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -70.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -790.658766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.658766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.658766 (E_RNA) where: Base-Base interactions energy: -531.423 where: short stacking energy: -221.774 Base-Backbone interact. energy: -2.463 local terms energy: -256.773187 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -703.108208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.108208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.108208 (E_RNA) where: Base-Base interactions energy: -463.043 where: short stacking energy: -201.181 Base-Backbone interact. energy: -1.689 local terms energy: -238.376235 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -42.781 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: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -623.004605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.004605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.004605 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -180.346 Base-Backbone interact. energy: -1.610 local terms energy: -210.494095 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -35.902 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: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -521.447853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.447853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.447853 (E_RNA) where: Base-Base interactions energy: -330.154 where: short stacking energy: -180.727 Base-Backbone interact. energy: 2.947 local terms energy: -194.241718 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -403.858370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.858370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.858370 (E_RNA) where: Base-Base interactions energy: -236.154 where: short stacking energy: -126.186 Base-Backbone interact. energy: 0.238 local terms energy: -167.941917 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -418.497296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.497296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.497296 (E_RNA) where: Base-Base interactions energy: -235.279 where: short stacking energy: -131.676 Base-Backbone interact. energy: -2.297 local terms energy: -180.921902 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1080.444908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.444908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.444908 (E_RNA) where: Base-Base interactions energy: -741.064 where: short stacking energy: -314.614 Base-Backbone interact. energy: -0.676 local terms energy: -338.704006 where: bonds (distance) C4'-P energy: -64.640 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -68.001 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -96.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1005.509946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.509946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.509946 (E_RNA) where: Base-Base interactions energy: -687.216 where: short stacking energy: -301.735 Base-Backbone interact. energy: 0.427 local terms energy: -318.721194 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -67.737 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -83.815 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: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1008.162753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.162753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.162753 (E_RNA) where: Base-Base interactions energy: -700.537 where: short stacking energy: -295.085 Base-Backbone interact. energy: -2.956 local terms energy: -304.670434 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -67.107 flat angles P-C4'-P energy: -47.451 tors. eta vs tors. theta energy: -83.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -839.435213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.435213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.435213 (E_RNA) where: Base-Base interactions energy: -567.391 where: short stacking energy: -242.694 Base-Backbone interact. energy: -0.716 local terms energy: -271.328162 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -62.110 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -60.920 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -853.250053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.250053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.250053 (E_RNA) where: Base-Base interactions energy: -573.522 where: short stacking energy: -255.468 Base-Backbone interact. energy: -2.208 local terms energy: -277.520015 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -77.034 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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -668.605171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.605171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.605171 (E_RNA) where: Base-Base interactions energy: -428.339 where: short stacking energy: -215.061 Base-Backbone interact. energy: -0.303 local terms energy: -239.962620 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -44.353 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: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -677.831136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.831136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.831136 (E_RNA) where: Base-Base interactions energy: -444.965 where: short stacking energy: -185.916 Base-Backbone interact. energy: -0.299 local terms energy: -232.566980 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -545.588464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.588464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.588464 (E_RNA) where: Base-Base interactions energy: -329.942 where: short stacking energy: -145.575 Base-Backbone interact. energy: -1.263 local terms energy: -214.383774 where: bonds (distance) C4'-P energy: -55.892 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -447.809779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.809779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.809779 (E_RNA) where: Base-Base interactions energy: -262.340 where: short stacking energy: -137.404 Base-Backbone interact. energy: -1.855 local terms energy: -183.614530 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -11.450 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: 197 Temperature: 1.350000 Total energy: -403.865647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.865647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.865647 (E_RNA) where: Base-Base interactions energy: -232.982 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.993 local terms energy: -169.890393 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1083.324916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.324916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.324916 (E_RNA) where: Base-Base interactions energy: -755.671 where: short stacking energy: -315.774 Base-Backbone interact. energy: -2.981 local terms energy: -324.672326 where: bonds (distance) C4'-P energy: -59.437 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -69.755 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -92.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1016.354450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.354450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.354450 (E_RNA) where: Base-Base interactions energy: -708.149 where: short stacking energy: -304.806 Base-Backbone interact. energy: -2.173 local terms energy: -306.033056 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -61.947 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -88.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1008.593864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.593864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.593864 (E_RNA) where: Base-Base interactions energy: -677.610 where: short stacking energy: -292.379 Base-Backbone interact. energy: -0.635 local terms energy: -330.348987 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -64.992 flat angles C4'-P-C4' energy: -67.250 flat angles P-C4'-P energy: -52.303 tors. eta vs tors. theta energy: -87.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -893.320170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.320170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.320170 (E_RNA) where: Base-Base interactions energy: -609.332 where: short stacking energy: -260.347 Base-Backbone interact. energy: -2.628 local terms energy: -281.359700 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -61.340 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -62.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -831.488208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.488208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.488208 (E_RNA) where: Base-Base interactions energy: -544.748 where: short stacking energy: -251.710 Base-Backbone interact. energy: -3.684 local terms energy: -283.055799 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -72.011 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: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -694.593199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.593199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.593199 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -185.749 Base-Backbone interact. energy: -1.898 local terms energy: -259.231211 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -68.349 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -647.157457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.157457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.157457 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -195.030 Base-Backbone interact. energy: -0.566 local terms energy: -231.394242 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -33.713 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: 198 Temperature: 1.250000 Total energy: -593.771347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.771347 (E_RNA) where: Base-Base interactions energy: -381.621 where: short stacking energy: -180.664 Base-Backbone interact. energy: -1.411 local terms energy: -210.739026 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -399.558848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.558848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.558848 (E_RNA) where: Base-Base interactions energy: -228.444 where: short stacking energy: -135.150 Base-Backbone interact. energy: -0.916 local terms energy: -170.199172 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -25.703 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: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -416.827930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.827930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.827930 (E_RNA) where: Base-Base interactions energy: -213.151 where: short stacking energy: -97.052 Base-Backbone interact. energy: -2.530 local terms energy: -201.147701 where: bonds (distance) C4'-P energy: -58.934 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1063.016193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.016193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.016193 (E_RNA) where: Base-Base interactions energy: -740.933 where: short stacking energy: -309.319 Base-Backbone interact. energy: -1.924 local terms energy: -320.158838 where: bonds (distance) C4'-P energy: -60.214 bonds (distance) P-C4' energy: -62.399 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -87.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1003.427459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.427459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.427459 (E_RNA) where: Base-Base interactions energy: -688.878 where: short stacking energy: -288.403 Base-Backbone interact. energy: -2.307 local terms energy: -312.242820 where: bonds (distance) C4'-P energy: -56.110 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -66.531 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -86.743 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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1002.637374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.637374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.637374 (E_RNA) where: Base-Base interactions energy: -687.348 where: short stacking energy: -300.904 Base-Backbone interact. energy: -1.415 local terms energy: -313.874626 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -88.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -910.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.155029 (E_RNA) where: Base-Base interactions energy: -626.906 where: short stacking energy: -261.220 Base-Backbone interact. energy: -3.692 local terms energy: -279.557020 where: bonds (distance) C4'-P energy: -55.014 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -59.654 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -68.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -837.505574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.505574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.505574 (E_RNA) where: Base-Base interactions energy: -567.781 where: short stacking energy: -276.071 Base-Backbone interact. energy: -1.337 local terms energy: -268.387825 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -64.010 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -73.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -670.331794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.331794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.331794 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -189.177 Base-Backbone interact. energy: -1.118 local terms energy: -241.208187 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -652.736562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.736562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.736562 (E_RNA) where: Base-Base interactions energy: -430.280 where: short stacking energy: -175.685 Base-Backbone interact. energy: -0.237 local terms energy: -222.219767 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -31.061 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: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -562.840867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.840867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840867 (E_RNA) where: Base-Base interactions energy: -377.833 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.001 local terms energy: -185.007113 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -412.443811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.443811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.443811 (E_RNA) where: Base-Base interactions energy: -217.648 where: short stacking energy: -123.963 Base-Backbone interact. energy: 0.618 local terms energy: -195.414012 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -473.874765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.874765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.874765 (E_RNA) where: Base-Base interactions energy: -276.882 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.018 local terms energy: -196.974971 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1062.420603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.420603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.420603 (E_RNA) where: Base-Base interactions energy: -736.420 where: short stacking energy: -303.527 Base-Backbone interact. energy: -1.331 local terms energy: -324.669318 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -64.059 flat angles C4'-P-C4' energy: -67.133 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -88.675 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -995.715822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.715822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.715822 (E_RNA) where: Base-Base interactions energy: -679.900 where: short stacking energy: -306.938 Base-Backbone interact. energy: -2.369 local terms energy: -313.447047 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -67.995 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -81.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1003.272377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.272377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.272377 (E_RNA) where: Base-Base interactions energy: -700.512 where: short stacking energy: -315.727 Base-Backbone interact. energy: 0.397 local terms energy: -303.158103 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -88.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -894.005716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.005716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.005716 (E_RNA) where: Base-Base interactions energy: -618.595 where: short stacking energy: -249.771 Base-Backbone interact. energy: -0.953 local terms energy: -274.457416 where: bonds (distance) C4'-P energy: -57.670 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -64.399 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -62.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -833.193086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.193086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.193086 (E_RNA) where: Base-Base interactions energy: -558.850 where: short stacking energy: -236.610 Base-Backbone interact. energy: -1.898 local terms energy: -272.445610 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -60.376 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: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -680.507914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.507914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.507914 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -195.456 Base-Backbone interact. energy: 1.501 local terms energy: -239.190807 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -41.383 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: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -665.647826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.647826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.647826 (E_RNA) where: Base-Base interactions energy: -431.651 where: short stacking energy: -177.799 Base-Backbone interact. energy: -3.259 local terms energy: -230.738569 where: bonds (distance) C4'-P energy: -63.958 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -595.654564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.654564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.654564 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -184.491 Base-Backbone interact. energy: -0.217 local terms energy: -189.652229 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -450.255616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.255616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.255616 (E_RNA) where: Base-Base interactions energy: -240.530 where: short stacking energy: -115.129 Base-Backbone interact. energy: -0.420 local terms energy: -209.305817 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -398.609235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.609235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.609235 (E_RNA) where: Base-Base interactions energy: -209.558 where: short stacking energy: -98.882 Base-Backbone interact. energy: -1.323 local terms energy: -187.729070 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -8.441 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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1058.937473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.937473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.937473 (E_RNA) where: Base-Base interactions energy: -716.682 where: short stacking energy: -311.391 Base-Backbone interact. energy: -3.978 local terms energy: -338.277917 where: bonds (distance) C4'-P energy: -63.092 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -68.156 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -95.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1025.809784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.809784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.809784 (E_RNA) where: Base-Base interactions energy: -698.376 where: short stacking energy: -310.283 Base-Backbone interact. energy: -1.001 local terms energy: -326.432834 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -73.791 flat angles P-C4'-P energy: -51.724 tors. eta vs tors. theta energy: -90.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -983.548617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.548617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.548617 (E_RNA) where: Base-Base interactions energy: -688.381 where: short stacking energy: -291.931 Base-Backbone interact. energy: -1.648 local terms energy: -293.519914 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -83.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -923.895653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.895653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.895653 (E_RNA) where: Base-Base interactions energy: -652.534 where: short stacking energy: -276.572 Base-Backbone interact. energy: -1.190 local terms energy: -270.171618 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -72.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -810.346861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.346861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.346861 (E_RNA) where: Base-Base interactions energy: -538.938 where: short stacking energy: -225.718 Base-Backbone interact. energy: -1.747 local terms energy: -269.661749 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -688.222424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.222424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.222424 (E_RNA) where: Base-Base interactions energy: -447.638 where: short stacking energy: -191.516 Base-Backbone interact. energy: -0.725 local terms energy: -239.859405 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -61.245 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -653.371727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.371727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.371727 (E_RNA) where: Base-Base interactions energy: -423.403 where: short stacking energy: -183.963 Base-Backbone interact. energy: 1.201 local terms energy: -231.169953 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -585.553406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.553406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.553406 (E_RNA) where: Base-Base interactions energy: -379.938 where: short stacking energy: -171.264 Base-Backbone interact. energy: -1.631 local terms energy: -203.984801 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -31.582 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -421.382610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.382610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.382610 (E_RNA) where: Base-Base interactions energy: -230.315 where: short stacking energy: -98.534 Base-Backbone interact. energy: 0.790 local terms energy: -191.857381 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -38.351 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -406.088689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.088689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.088689 (E_RNA) where: Base-Base interactions energy: -239.902 where: short stacking energy: -137.262 Base-Backbone interact. energy: -1.011 local terms energy: -165.174816 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1059.076637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.076637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.076637 (E_RNA) where: Base-Base interactions energy: -717.527 where: short stacking energy: -341.389 Base-Backbone interact. energy: -0.188 local terms energy: -341.360929 where: bonds (distance) C4'-P energy: -62.386 bonds (distance) P-C4' energy: -63.960 flat angles C4'-P-C4' energy: -74.089 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -94.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1060.484497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.484497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.484497 (E_RNA) where: Base-Base interactions energy: -728.366 where: short stacking energy: -318.580 Base-Backbone interact. energy: -2.017 local terms energy: -330.100724 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -50.460 tors. eta vs tors. theta energy: -98.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -997.824381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.824381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.824381 (E_RNA) where: Base-Base interactions energy: -680.811 where: short stacking energy: -292.075 Base-Backbone interact. energy: -2.949 local terms energy: -314.064467 where: bonds (distance) C4'-P energy: -59.464 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -72.533 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -83.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -922.077487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.077487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.077487 (E_RNA) where: Base-Base interactions energy: -637.607 where: short stacking energy: -271.847 Base-Backbone interact. energy: -0.149 local terms energy: -284.321537 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -67.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -822.687368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.687368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.687368 (E_RNA) where: Base-Base interactions energy: -548.222 where: short stacking energy: -221.798 Base-Backbone interact. energy: -0.837 local terms energy: -273.627894 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -60.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -690.182640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.182640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.182640 (E_RNA) where: Base-Base interactions energy: -454.003 where: short stacking energy: -203.459 Base-Backbone interact. energy: -2.475 local terms energy: -233.704331 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -44.381 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: 202 Temperature: 1.200000 Total energy: -668.569972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.569972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.569972 (E_RNA) where: Base-Base interactions energy: -444.052 where: short stacking energy: -195.301 Base-Backbone interact. energy: 1.563 local terms energy: -226.080842 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -571.616570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.616570 (E_RNA) where: Base-Base interactions energy: -343.816 where: short stacking energy: -159.041 Base-Backbone interact. energy: 2.271 local terms energy: -230.071389 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -66.152 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -417.642874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.642874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.642874 (E_RNA) where: Base-Base interactions energy: -223.309 where: short stacking energy: -132.488 Base-Backbone interact. energy: -0.487 local terms energy: -193.846882 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -391.204553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.204553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.204553 (E_RNA) where: Base-Base interactions energy: -216.962 where: short stacking energy: -108.342 Base-Backbone interact. energy: -0.647 local terms energy: -173.595880 where: bonds (distance) C4'-P energy: -56.753 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1058.225221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.225221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.225221 (E_RNA) where: Base-Base interactions energy: -727.095 where: short stacking energy: -329.441 Base-Backbone interact. energy: -1.327 local terms energy: -329.803724 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -47.921 tors. eta vs tors. theta energy: -98.623 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1037.747657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.747657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.747657 (E_RNA) where: Base-Base interactions energy: -726.921 where: short stacking energy: -300.970 Base-Backbone interact. energy: -0.559 local terms energy: -310.267303 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -86.769 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -983.981916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.981916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.981916 (E_RNA) where: Base-Base interactions energy: -675.301 where: short stacking energy: -297.873 Base-Backbone interact. energy: -1.708 local terms energy: -306.973014 where: bonds (distance) C4'-P energy: -62.421 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -70.637 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -80.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -921.999467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.999467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.999467 (E_RNA) where: Base-Base interactions energy: -636.812 where: short stacking energy: -248.357 Base-Backbone interact. energy: -2.336 local terms energy: -282.851591 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -63.030 flat angles C4'-P-C4' energy: -64.380 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -64.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -805.997917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.997917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.997917 (E_RNA) where: Base-Base interactions energy: -541.866 where: short stacking energy: -262.214 Base-Backbone interact. energy: -0.910 local terms energy: -263.222109 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -62.611 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -681.395300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.395300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.395300 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -188.359 Base-Backbone interact. energy: -0.324 local terms energy: -244.614702 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -694.313175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.313175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.313175 (E_RNA) where: Base-Base interactions energy: -472.912 where: short stacking energy: -206.175 Base-Backbone interact. energy: 4.106 local terms energy: -225.506681 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -39.234 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: 203 Temperature: 1.250000 Total energy: -628.591571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.591571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.591571 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.823 local terms energy: -204.409349 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -30.602 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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -414.574839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.574839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.574839 (E_RNA) where: Base-Base interactions energy: -210.251 where: short stacking energy: -109.994 Base-Backbone interact. energy: -2.969 local terms energy: -201.355608 where: bonds (distance) C4'-P energy: -62.053 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -404.666228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.666228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.666228 (E_RNA) where: Base-Base interactions energy: -202.475 where: short stacking energy: -110.393 Base-Backbone interact. energy: -1.351 local terms energy: -200.840557 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -22.314 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1061.936762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.936762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.936762 (E_RNA) where: Base-Base interactions energy: -717.856 where: short stacking energy: -324.222 Base-Backbone interact. energy: -2.751 local terms energy: -341.329767 where: bonds (distance) C4'-P energy: -62.547 bonds (distance) P-C4' energy: -63.954 flat angles C4'-P-C4' energy: -70.121 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -96.179 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: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1035.691180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.691180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.691180 (E_RNA) where: Base-Base interactions energy: -724.000 where: short stacking energy: -305.445 Base-Backbone interact. energy: -1.897 local terms energy: -309.794633 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -66.960 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -89.260 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: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -980.477987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.477987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.477987 (E_RNA) where: Base-Base interactions energy: -661.886 where: short stacking energy: -289.405 Base-Backbone interact. energy: -1.013 local terms energy: -317.578635 where: bonds (distance) C4'-P energy: -59.373 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -63.519 flat angles P-C4'-P energy: -49.105 tors. eta vs tors. theta energy: -87.066 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: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -925.943314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.943314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.943314 (E_RNA) where: Base-Base interactions energy: -647.564 where: short stacking energy: -240.515 Base-Backbone interact. energy: 4.415 local terms energy: -282.794628 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -64.642 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -822.905983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.905983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.905983 (E_RNA) where: Base-Base interactions energy: -556.318 where: short stacking energy: -247.998 Base-Backbone interact. energy: -1.520 local terms energy: -265.068383 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -701.640057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.640057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.640057 (E_RNA) where: Base-Base interactions energy: -451.451 where: short stacking energy: -208.360 Base-Backbone interact. energy: -0.855 local terms energy: -249.333992 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -65.121 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -714.465824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.465824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.465824 (E_RNA) where: Base-Base interactions energy: -469.556 where: short stacking energy: -195.663 Base-Backbone interact. energy: -2.267 local terms energy: -242.643005 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -65.744 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -597.986947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.986947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.986947 (E_RNA) where: Base-Base interactions energy: -386.423 where: short stacking energy: -174.147 Base-Backbone interact. energy: -1.599 local terms energy: -209.965028 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -38.958 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: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -433.163170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.163170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.163170 (E_RNA) where: Base-Base interactions energy: -240.013 where: short stacking energy: -136.824 Base-Backbone interact. energy: 2.851 local terms energy: -196.001586 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -383.825230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.825230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.825230 (E_RNA) where: Base-Base interactions energy: -211.540 where: short stacking energy: -122.015 Base-Backbone interact. energy: 6.040 local terms energy: -178.325344 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -9.786 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: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1077.640324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.640324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.640324 (E_RNA) where: Base-Base interactions energy: -726.851 where: short stacking energy: -332.751 Base-Backbone interact. energy: -1.435 local terms energy: -349.353567 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -69.946 flat angles C4'-P-C4' energy: -76.273 flat angles P-C4'-P energy: -49.409 tors. eta vs tors. theta energy: -97.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1031.422924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.422924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.422924 (E_RNA) where: Base-Base interactions energy: -701.243 where: short stacking energy: -285.687 Base-Backbone interact. energy: -0.530 local terms energy: -329.649517 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -68.861 flat angles C4'-P-C4' energy: -69.528 flat angles P-C4'-P energy: -51.511 tors. eta vs tors. theta energy: -82.629 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: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -976.472617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.472617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.472617 (E_RNA) where: Base-Base interactions energy: -690.111 where: short stacking energy: -291.319 Base-Backbone interact. energy: -2.467 local terms energy: -283.894394 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -62.416 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -82.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -943.544527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.544527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.544527 (E_RNA) where: Base-Base interactions energy: -658.781 where: short stacking energy: -264.882 Base-Backbone interact. energy: -1.788 local terms energy: -282.975037 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -806.626005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.626005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.626005 (E_RNA) where: Base-Base interactions energy: -529.282 where: short stacking energy: -219.210 Base-Backbone interact. energy: -1.887 local terms energy: -275.457169 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -59.501 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: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -711.959636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.959636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.959636 (E_RNA) where: Base-Base interactions energy: -469.389 where: short stacking energy: -229.833 Base-Backbone interact. energy: 1.450 local terms energy: -244.020003 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -54.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -715.436408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.436408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.436408 (E_RNA) where: Base-Base interactions energy: -469.589 where: short stacking energy: -211.543 Base-Backbone interact. energy: 0.656 local terms energy: -246.503244 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -54.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -630.276971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.276971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.276971 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -182.686 Base-Backbone interact. energy: -0.972 local terms energy: -208.061291 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -420.512113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.512113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.512113 (E_RNA) where: Base-Base interactions energy: -258.943 where: short stacking energy: -140.820 Base-Backbone interact. energy: 1.107 local terms energy: -162.675643 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -383.900586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.900586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.900586 (E_RNA) where: Base-Base interactions energy: -207.206 where: short stacking energy: -99.181 Base-Backbone interact. energy: -2.747 local terms energy: -173.947277 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1064.226270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.226270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.226270 (E_RNA) where: Base-Base interactions energy: -732.481 where: short stacking energy: -329.791 Base-Backbone interact. energy: -3.202 local terms energy: -328.543027 where: bonds (distance) C4'-P energy: -59.623 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -67.595 flat angles P-C4'-P energy: -47.488 tors. eta vs tors. theta energy: -97.214 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: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1045.130998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.130998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.130998 (E_RNA) where: Base-Base interactions energy: -728.769 where: short stacking energy: -308.726 Base-Backbone interact. energy: -2.480 local terms energy: -313.881774 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -69.143 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -93.155 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -965.019602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.019602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.019602 (E_RNA) where: Base-Base interactions energy: -670.303 where: short stacking energy: -277.906 Base-Backbone interact. energy: 1.089 local terms energy: -295.805322 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -78.717 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: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -966.885218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.885218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.885218 (E_RNA) where: Base-Base interactions energy: -674.966 where: short stacking energy: -271.761 Base-Backbone interact. energy: 0.050 local terms energy: -291.969395 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -75.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -816.173597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.173597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.173597 (E_RNA) where: Base-Base interactions energy: -552.116 where: short stacking energy: -250.825 Base-Backbone interact. energy: 1.594 local terms energy: -265.651725 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -63.461 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -64.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -713.451759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.451759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.451759 (E_RNA) where: Base-Base interactions energy: -469.922 where: short stacking energy: -205.264 Base-Backbone interact. energy: -0.063 local terms energy: -243.466279 where: bonds (distance) C4'-P energy: -58.888 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -35.960 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: 206 Temperature: 1.200000 Total energy: -706.826558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.826558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.826558 (E_RNA) where: Base-Base interactions energy: -484.248 where: short stacking energy: -204.989 Base-Backbone interact. energy: -1.417 local terms energy: -221.160741 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -601.058882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.058882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058882 (E_RNA) where: Base-Base interactions energy: -388.863 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.425 local terms energy: -211.771400 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -414.759693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.759693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.759693 (E_RNA) where: Base-Base interactions energy: -227.879 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.850 local terms energy: -186.031024 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -31.948 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: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -400.392482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.392482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.392482 (E_RNA) where: Base-Base interactions energy: -219.882 where: short stacking energy: -119.354 Base-Backbone interact. energy: -1.253 local terms energy: -179.258203 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -11.238 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: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1053.044399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.044399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.044399 (E_RNA) where: Base-Base interactions energy: -710.745 where: short stacking energy: -318.545 Base-Backbone interact. energy: -0.755 local terms energy: -341.543692 where: bonds (distance) C4'-P energy: -64.250 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -70.309 flat angles P-C4'-P energy: -51.802 tors. eta vs tors. theta energy: -93.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1039.954484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.954484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.954484 (E_RNA) where: Base-Base interactions energy: -710.674 where: short stacking energy: -306.060 Base-Backbone interact. energy: -2.342 local terms energy: -326.938810 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -70.056 flat angles P-C4'-P energy: -44.580 tors. eta vs tors. theta energy: -87.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -970.949821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.949821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.949821 (E_RNA) where: Base-Base interactions energy: -666.332 where: short stacking energy: -286.379 Base-Backbone interact. energy: -0.063 local terms energy: -304.555409 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -63.627 flat angles P-C4'-P energy: -48.944 tors. eta vs tors. theta energy: -87.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -943.338765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.338765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.338765 (E_RNA) where: Base-Base interactions energy: -663.385 where: short stacking energy: -257.951 Base-Backbone interact. energy: -2.503 local terms energy: -277.450800 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -66.762 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -815.260500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.260500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.260500 (E_RNA) where: Base-Base interactions energy: -535.198 where: short stacking energy: -234.957 Base-Backbone interact. energy: -1.253 local terms energy: -278.809159 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -68.903 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -66.871 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -709.972045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.972045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.972045 (E_RNA) where: Base-Base interactions energy: -464.022 where: short stacking energy: -219.684 Base-Backbone interact. energy: -2.737 local terms energy: -243.213049 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -40.908 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: 207 Temperature: 1.200000 Total energy: -699.554997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.554997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.554997 (E_RNA) where: Base-Base interactions energy: -443.213 where: short stacking energy: -188.460 Base-Backbone interact. energy: 3.269 local terms energy: -259.611623 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -64.749 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -593.397879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.397879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.397879 (E_RNA) where: Base-Base interactions energy: -367.036 where: short stacking energy: -152.303 Base-Backbone interact. energy: 0.714 local terms energy: -227.075968 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -408.044103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.044103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.044103 (E_RNA) where: Base-Base interactions energy: -223.592 where: short stacking energy: -118.042 Base-Backbone interact. energy: -0.516 local terms energy: -183.936132 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -395.588423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.588423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.588423 (E_RNA) where: Base-Base interactions energy: -241.130 where: short stacking energy: -112.216 Base-Backbone interact. energy: -2.246 local terms energy: -152.212734 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1049.302774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.302774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.302774 (E_RNA) where: Base-Base interactions energy: -720.332 where: short stacking energy: -299.123 Base-Backbone interact. energy: -1.708 local terms energy: -327.262553 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -50.472 tors. eta vs tors. theta energy: -87.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1030.664192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.664192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.664192 (E_RNA) where: Base-Base interactions energy: -694.500 where: short stacking energy: -332.178 Base-Backbone interact. energy: -1.845 local terms energy: -334.319470 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -70.845 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -97.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -992.418211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.418211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.418211 (E_RNA) where: Base-Base interactions energy: -662.636 where: short stacking energy: -283.350 Base-Backbone interact. energy: -2.657 local terms energy: -327.125007 where: bonds (distance) C4'-P energy: -64.226 bonds (distance) P-C4' energy: -65.196 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -48.558 tors. eta vs tors. theta energy: -87.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -921.974031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.974031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.974031 (E_RNA) where: Base-Base interactions energy: -618.734 where: short stacking energy: -259.557 Base-Backbone interact. energy: -4.809 local terms energy: -298.431338 where: bonds (distance) C4'-P energy: -58.739 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -74.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -818.317104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.317104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.317104 (E_RNA) where: Base-Base interactions energy: -540.316 where: short stacking energy: -229.445 Base-Backbone interact. energy: -2.434 local terms energy: -275.567532 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -61.223 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -680.290968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.290968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.290968 (E_RNA) where: Base-Base interactions energy: -440.881 where: short stacking energy: -199.994 Base-Backbone interact. energy: -1.684 local terms energy: -237.725764 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -700.971384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.971384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.971384 (E_RNA) where: Base-Base interactions energy: -468.090 where: short stacking energy: -210.928 Base-Backbone interact. energy: -1.320 local terms energy: -231.561726 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -51.213 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: 208 Temperature: 1.250000 Total energy: -594.333862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.333862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.333862 (E_RNA) where: Base-Base interactions energy: -372.694 where: short stacking energy: -159.396 Base-Backbone interact. energy: 2.717 local terms energy: -224.356466 where: bonds (distance) C4'-P energy: -59.237 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -29.546 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: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -447.915409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.915409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.915409 (E_RNA) where: Base-Base interactions energy: -274.111 where: short stacking energy: -137.256 Base-Backbone interact. energy: 2.351 local terms energy: -176.155723 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -20.123 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -403.125110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.125110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.125110 (E_RNA) where: Base-Base interactions energy: -228.363 where: short stacking energy: -117.588 Base-Backbone interact. energy: -1.248 local terms energy: -173.514467 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -26.001 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: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1061.625035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.625035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.625035 (E_RNA) where: Base-Base interactions energy: -732.211 where: short stacking energy: -303.975 Base-Backbone interact. energy: -2.972 local terms energy: -326.441833 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -70.094 flat angles P-C4'-P energy: -47.547 tors. eta vs tors. theta energy: -88.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1011.988850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.988850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.988850 (E_RNA) where: Base-Base interactions energy: -699.560 where: short stacking energy: -306.111 Base-Backbone interact. energy: -0.552 local terms energy: -311.876300 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -62.706 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -89.249 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -971.008514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.008514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.008514 (E_RNA) where: Base-Base interactions energy: -665.590 where: short stacking energy: -282.832 Base-Backbone interact. energy: -0.974 local terms energy: -304.444941 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -60.105 flat angles C4'-P-C4' energy: -71.324 flat angles P-C4'-P energy: -46.805 tors. eta vs tors. theta energy: -73.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -970.201710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.201710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.201710 (E_RNA) where: Base-Base interactions energy: -678.040 where: short stacking energy: -274.874 Base-Backbone interact. energy: -0.916 local terms energy: -291.246246 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -60.374 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -46.753 tors. eta vs tors. theta energy: -72.010 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: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -846.084651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.084651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.084651 (E_RNA) where: Base-Base interactions energy: -594.062 where: short stacking energy: -257.185 Base-Backbone interact. energy: -0.731 local terms energy: -251.292078 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -53.017 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: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -682.792034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.792034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.792034 (E_RNA) where: Base-Base interactions energy: -449.256 where: short stacking energy: -184.358 Base-Backbone interact. energy: 1.549 local terms energy: -235.085180 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -32.571 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -653.650065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.650065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.650065 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -197.904 Base-Backbone interact. energy: -1.557 local terms energy: -229.180289 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -584.738301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.738301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.738301 (E_RNA) where: Base-Base interactions energy: -360.367 where: short stacking energy: -175.002 Base-Backbone interact. energy: -3.196 local terms energy: -221.175215 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -406.239720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.239720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.239720 (E_RNA) where: Base-Base interactions energy: -237.124 where: short stacking energy: -132.272 Base-Backbone interact. energy: -0.136 local terms energy: -168.979794 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: 2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -395.099107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.099107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.099107 (E_RNA) where: Base-Base interactions energy: -211.701 where: short stacking energy: -103.108 Base-Backbone interact. energy: 0.341 local terms energy: -183.739008 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -39.297 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1057.885714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.885714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.885714 (E_RNA) where: Base-Base interactions energy: -726.987 where: short stacking energy: -327.347 Base-Backbone interact. energy: -1.529 local terms energy: -329.370243 where: bonds (distance) C4'-P energy: -64.571 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -67.312 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -89.832 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1039.696847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.696847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.696847 (E_RNA) where: Base-Base interactions energy: -711.580 where: short stacking energy: -294.435 Base-Backbone interact. energy: -4.368 local terms energy: -323.748944 where: bonds (distance) C4'-P energy: -61.696 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -88.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -946.562293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.562293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.562293 (E_RNA) where: Base-Base interactions energy: -657.494 where: short stacking energy: -271.784 Base-Backbone interact. energy: -2.519 local terms energy: -286.548444 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -62.497 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -69.544 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: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -986.202217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.202217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.202217 (E_RNA) where: Base-Base interactions energy: -668.874 where: short stacking energy: -301.460 Base-Backbone interact. energy: -1.012 local terms energy: -316.316048 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -54.168 tors. eta vs tors. theta energy: -91.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -814.005522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.005522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.005522 (E_RNA) where: Base-Base interactions energy: -548.382 where: short stacking energy: -232.636 Base-Backbone interact. energy: -2.477 local terms energy: -263.146852 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -737.757811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.757811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.757811 (E_RNA) where: Base-Base interactions energy: -489.625 where: short stacking energy: -220.869 Base-Backbone interact. energy: 2.767 local terms energy: -250.899437 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -64.591 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -658.900588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.900588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.900588 (E_RNA) where: Base-Base interactions energy: -429.516 where: short stacking energy: -185.014 Base-Backbone interact. energy: -1.566 local terms energy: -227.819195 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -43.468 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: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -617.939023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.939023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.939023 (E_RNA) where: Base-Base interactions energy: -406.723 where: short stacking energy: -175.392 Base-Backbone interact. energy: 0.540 local terms energy: -211.756265 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -39.420 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: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -431.370514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.370514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.370514 (E_RNA) where: Base-Base interactions energy: -242.558 where: short stacking energy: -116.566 Base-Backbone interact. energy: 0.408 local terms energy: -189.220383 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -406.060221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.060221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.060221 (E_RNA) where: Base-Base interactions energy: -237.684 where: short stacking energy: -128.537 Base-Backbone interact. energy: -0.903 local terms energy: -167.473344 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1065.135712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.135712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.135712 (E_RNA) where: Base-Base interactions energy: -739.045 where: short stacking energy: -327.775 Base-Backbone interact. energy: -1.594 local terms energy: -324.496586 where: bonds (distance) C4'-P energy: -59.059 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -66.848 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -94.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1033.885795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.885795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.885795 (E_RNA) where: Base-Base interactions energy: -713.365 where: short stacking energy: -307.209 Base-Backbone interact. energy: -0.936 local terms energy: -319.584799 where: bonds (distance) C4'-P energy: -55.934 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -70.891 flat angles P-C4'-P energy: -48.921 tors. eta vs tors. theta energy: -86.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -965.380785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.380785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.380785 (E_RNA) where: Base-Base interactions energy: -676.272 where: short stacking energy: -279.960 Base-Backbone interact. energy: -0.040 local terms energy: -289.068810 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -64.296 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -71.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -930.726083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.726083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.726083 (E_RNA) where: Base-Base interactions energy: -647.570 where: short stacking energy: -265.491 Base-Backbone interact. energy: -2.561 local terms energy: -280.595751 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -74.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -820.084146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.084146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.084146 (E_RNA) where: Base-Base interactions energy: -538.451 where: short stacking energy: -246.005 Base-Backbone interact. energy: 3.450 local terms energy: -285.082985 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -67.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -738.434326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.434326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.434326 (E_RNA) where: Base-Base interactions energy: -488.658 where: short stacking energy: -223.587 Base-Backbone interact. energy: -1.511 local terms energy: -248.265893 where: bonds (distance) C4'-P energy: -59.048 bonds (distance) P-C4' energy: -56.801 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -47.782 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -657.535251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.535251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.535251 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -181.219 Base-Backbone interact. energy: 0.185 local terms energy: -242.180993 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -64.689 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -25.894 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -626.275338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.275338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.275338 (E_RNA) where: Base-Base interactions energy: -408.536 where: short stacking energy: -177.571 Base-Backbone interact. energy: 3.504 local terms energy: -221.243741 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -59.600 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -431.139582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.139582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.139582 (E_RNA) where: Base-Base interactions energy: -234.261 where: short stacking energy: -122.720 Base-Backbone interact. energy: 2.188 local terms energy: -199.067269 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -409.970497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.970497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.970497 (E_RNA) where: Base-Base interactions energy: -229.346 where: short stacking energy: -126.866 Base-Backbone interact. energy: -0.258 local terms energy: -180.366137 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1042.009471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.009471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.009471 (E_RNA) where: Base-Base interactions energy: -702.531 where: short stacking energy: -324.835 Base-Backbone interact. energy: -2.578 local terms energy: -336.901062 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -48.376 tors. eta vs tors. theta energy: -95.958 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1027.508316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.508316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.508316 (E_RNA) where: Base-Base interactions energy: -714.707 where: short stacking energy: -303.017 Base-Backbone interact. energy: -0.872 local terms energy: -311.928868 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -70.536 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -83.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -987.796282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.796282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.796282 (E_RNA) where: Base-Base interactions energy: -676.571 where: short stacking energy: -286.009 Base-Backbone interact. energy: -2.156 local terms energy: -309.068435 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -84.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -953.599458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.599458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.599458 (E_RNA) where: Base-Base interactions energy: -670.962 where: short stacking energy: -274.062 Base-Backbone interact. energy: -1.750 local terms energy: -280.887735 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -75.712 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: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -821.658512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.658512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.658512 (E_RNA) where: Base-Base interactions energy: -539.930 where: short stacking energy: -253.504 Base-Backbone interact. energy: -0.228 local terms energy: -281.499751 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -64.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -768.447241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.447241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.447241 (E_RNA) where: Base-Base interactions energy: -500.310 where: short stacking energy: -230.138 Base-Backbone interact. energy: 0.733 local terms energy: -268.870724 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -60.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -659.754269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.754269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.754269 (E_RNA) where: Base-Base interactions energy: -451.828 where: short stacking energy: -196.242 Base-Backbone interact. energy: -1.741 local terms energy: -206.185259 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -624.209753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.209753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.209753 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -179.389 Base-Backbone interact. energy: -0.969 local terms energy: -192.855017 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -455.986351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.986351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.986351 (E_RNA) where: Base-Base interactions energy: -262.097 where: short stacking energy: -134.896 Base-Backbone interact. energy: -1.064 local terms energy: -192.825224 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -406.417264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.417264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.417264 (E_RNA) where: Base-Base interactions energy: -215.881 where: short stacking energy: -119.594 Base-Backbone interact. energy: 2.185 local terms energy: -192.721680 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1052.317275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.317275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.317275 (E_RNA) where: Base-Base interactions energy: -711.277 where: short stacking energy: -324.990 Base-Backbone interact. energy: -2.171 local terms energy: -338.869348 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -67.442 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -53.549 tors. eta vs tors. theta energy: -91.355 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1041.292792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.292792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.292792 (E_RNA) where: Base-Base interactions energy: -732.983 where: short stacking energy: -307.895 Base-Backbone interact. energy: -0.218 local terms energy: -308.091138 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -86.158 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -991.812867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.812867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.812867 (E_RNA) where: Base-Base interactions energy: -674.036 where: short stacking energy: -287.017 Base-Backbone interact. energy: -3.227 local terms energy: -314.550211 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -66.742 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -88.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -891.064351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.064351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.064351 (E_RNA) where: Base-Base interactions energy: -602.517 where: short stacking energy: -254.652 Base-Backbone interact. energy: -1.980 local terms energy: -286.567537 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -72.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -807.311124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.311124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.311124 (E_RNA) where: Base-Base interactions energy: -516.173 where: short stacking energy: -241.663 Base-Backbone interact. energy: -0.204 local terms energy: -290.933792 where: bonds (distance) C4'-P energy: -61.979 bonds (distance) P-C4' energy: -58.753 flat angles C4'-P-C4' energy: -65.683 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -737.661364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.661364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.661364 (E_RNA) where: Base-Base interactions energy: -492.186 where: short stacking energy: -227.674 Base-Backbone interact. energy: -0.817 local terms energy: -244.658273 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -659.747985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.747985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.747985 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -182.912 Base-Backbone interact. energy: 4.299 local terms energy: -241.626280 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -651.572758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.572758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.572758 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -184.372 Base-Backbone interact. energy: 1.112 local terms energy: -231.637025 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -423.575876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.575876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.575876 (E_RNA) where: Base-Base interactions energy: -235.477 where: short stacking energy: -133.352 Base-Backbone interact. energy: 0.651 local terms energy: -188.750077 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -390.607583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.607583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.607583 (E_RNA) where: Base-Base interactions energy: -199.542 where: short stacking energy: -99.220 Base-Backbone interact. energy: -0.307 local terms energy: -190.758648 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1058.116213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.116213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.116213 (E_RNA) where: Base-Base interactions energy: -717.578 where: short stacking energy: -317.365 Base-Backbone interact. energy: -1.172 local terms energy: -339.365691 where: bonds (distance) C4'-P energy: -64.349 bonds (distance) P-C4' energy: -69.459 flat angles C4'-P-C4' energy: -68.534 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -96.023 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1028.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.414890 (E_RNA) where: Base-Base interactions energy: -716.273 where: short stacking energy: -294.986 Base-Backbone interact. energy: -3.133 local terms energy: -309.009705 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -62.417 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -97.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -982.845402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.845402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.845402 (E_RNA) where: Base-Base interactions energy: -665.005 where: short stacking energy: -274.767 Base-Backbone interact. energy: -1.970 local terms energy: -315.869914 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -61.456 flat angles C4'-P-C4' energy: -68.085 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -84.650 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -933.715215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.715215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.715215 (E_RNA) where: Base-Base interactions energy: -658.100 where: short stacking energy: -278.470 Base-Backbone interact. energy: 0.118 local terms energy: -275.732770 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -72.352 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: 214 Temperature: 1.100000 Total energy: -801.235940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.235940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.235940 (E_RNA) where: Base-Base interactions energy: -530.417 where: short stacking energy: -242.998 Base-Backbone interact. energy: -1.768 local terms energy: -269.051087 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -68.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -717.753327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.753327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.753327 (E_RNA) where: Base-Base interactions energy: -480.237 where: short stacking energy: -216.761 Base-Backbone interact. energy: -1.918 local terms energy: -235.598164 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -50.681 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: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -639.574165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.574165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.574165 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -189.541 Base-Backbone interact. energy: 4.632 local terms energy: -226.746627 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -632.924518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.924518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.924518 (E_RNA) where: Base-Base interactions energy: -399.750 where: short stacking energy: -180.297 Base-Backbone interact. energy: -1.696 local terms energy: -231.478213 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -34.650 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: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -411.856595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.856595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.856595 (E_RNA) where: Base-Base interactions energy: -224.684 where: short stacking energy: -121.428 Base-Backbone interact. energy: 0.424 local terms energy: -187.596439 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -392.469743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.469743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.469743 (E_RNA) where: Base-Base interactions energy: -217.176 where: short stacking energy: -114.150 Base-Backbone interact. energy: -1.139 local terms energy: -174.155006 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1057.070828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.070828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.070828 (E_RNA) where: Base-Base interactions energy: -728.318 where: short stacking energy: -327.967 Base-Backbone interact. energy: -3.974 local terms energy: -324.778948 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -61.377 flat angles C4'-P-C4' energy: -67.181 flat angles P-C4'-P energy: -50.128 tors. eta vs tors. theta energy: -95.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1036.621411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.621411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.621411 (E_RNA) where: Base-Base interactions energy: -718.058 where: short stacking energy: -285.220 Base-Backbone interact. energy: -2.482 local terms energy: -316.081296 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -65.910 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -90.368 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: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -971.196136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.196136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.196136 (E_RNA) where: Base-Base interactions energy: -681.383 where: short stacking energy: -304.514 Base-Backbone interact. energy: -0.195 local terms energy: -289.618458 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -85.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -925.767956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.767956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.767956 (E_RNA) where: Base-Base interactions energy: -631.143 where: short stacking energy: -294.464 Base-Backbone interact. energy: -3.009 local terms energy: -291.616680 where: bonds (distance) C4'-P energy: -60.162 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -82.335 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: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -767.332304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.332304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.332304 (E_RNA) where: Base-Base interactions energy: -507.865 where: short stacking energy: -228.166 Base-Backbone interact. energy: 0.630 local terms energy: -260.097495 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -731.703622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.703622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.703622 (E_RNA) where: Base-Base interactions energy: -491.768 where: short stacking energy: -210.418 Base-Backbone interact. energy: 0.014 local terms energy: -239.949613 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -56.070 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: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -662.436417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.436417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.436417 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -182.846 Base-Backbone interact. energy: -0.465 local terms energy: -239.648927 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -65.644 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -561.356579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.356579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.356579 (E_RNA) where: Base-Base interactions energy: -358.672 where: short stacking energy: -157.791 Base-Backbone interact. energy: 1.839 local terms energy: -204.523812 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -447.889487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.889487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.889487 (E_RNA) where: Base-Base interactions energy: -245.302 where: short stacking energy: -130.487 Base-Backbone interact. energy: 2.262 local terms energy: -204.849496 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -62.602 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -391.337468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.337468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.337468 (E_RNA) where: Base-Base interactions energy: -215.032 where: short stacking energy: -110.738 Base-Backbone interact. energy: -1.051 local terms energy: -175.254681 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -8.104 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: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1060.542177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.542177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.542177 (E_RNA) where: Base-Base interactions energy: -728.993 where: short stacking energy: -298.550 Base-Backbone interact. energy: -2.405 local terms energy: -329.144631 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -62.477 flat angles C4'-P-C4' energy: -67.319 flat angles P-C4'-P energy: -48.079 tors. eta vs tors. theta energy: -89.245 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: 216 Temperature: 0.950000 Total energy: -1038.779072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.779072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.779072 (E_RNA) where: Base-Base interactions energy: -701.269 where: short stacking energy: -320.036 Base-Backbone interact. energy: -0.202 local terms energy: -337.308797 where: bonds (distance) C4'-P energy: -60.771 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -75.071 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -91.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -947.057085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.057085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.057085 (E_RNA) where: Base-Base interactions energy: -650.047 where: short stacking energy: -265.708 Base-Backbone interact. energy: -1.588 local terms energy: -295.421310 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -77.619 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -941.512650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.512650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.512650 (E_RNA) where: Base-Base interactions energy: -645.721 where: short stacking energy: -295.072 Base-Backbone interact. energy: -1.239 local terms energy: -294.552794 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -83.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -805.804664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.804664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.804664 (E_RNA) where: Base-Base interactions energy: -522.763 where: short stacking energy: -229.648 Base-Backbone interact. energy: -1.463 local terms energy: -281.578655 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -64.569 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -741.708021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.708021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.708021 (E_RNA) where: Base-Base interactions energy: -483.868 where: short stacking energy: -202.749 Base-Backbone interact. energy: -0.871 local terms energy: -256.968200 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -59.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -643.710324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.710324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.710324 (E_RNA) where: Base-Base interactions energy: -401.332 where: short stacking energy: -191.143 Base-Backbone interact. energy: -2.850 local terms energy: -239.528587 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -563.771003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.771003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771003 (E_RNA) where: Base-Base interactions energy: -372.078 where: short stacking energy: -164.307 Base-Backbone interact. energy: 0.955 local terms energy: -192.647985 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -22.816 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -432.949281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.949281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.949281 (E_RNA) where: Base-Base interactions energy: -230.539 where: short stacking energy: -130.874 Base-Backbone interact. energy: 1.907 local terms energy: -204.317873 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -388.177287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.177287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.177287 (E_RNA) where: Base-Base interactions energy: -228.067 where: short stacking energy: -113.741 Base-Backbone interact. energy: -0.867 local terms energy: -159.242765 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -17.930 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: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1069.919640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.919640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.919640 (E_RNA) where: Base-Base interactions energy: -758.209 where: short stacking energy: -310.925 Base-Backbone interact. energy: -0.523 local terms energy: -311.188001 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -66.868 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -90.439 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: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1035.116221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.116221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.116221 (E_RNA) where: Base-Base interactions energy: -703.671 where: short stacking energy: -318.161 Base-Backbone interact. energy: -0.049 local terms energy: -331.396186 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -59.543 flat angles C4'-P-C4' energy: -69.531 flat angles P-C4'-P energy: -52.637 tors. eta vs tors. theta energy: -94.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -951.721006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.721006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.721006 (E_RNA) where: Base-Base interactions energy: -653.387 where: short stacking energy: -265.485 Base-Backbone interact. energy: -0.990 local terms energy: -297.343197 where: bonds (distance) C4'-P energy: -59.337 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -66.952 flat angles P-C4'-P energy: -48.566 tors. eta vs tors. theta energy: -75.280 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: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -964.169782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.169782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.169782 (E_RNA) where: Base-Base interactions energy: -661.978 where: short stacking energy: -291.248 Base-Backbone interact. energy: -1.562 local terms energy: -300.629575 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -66.490 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -77.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -805.756224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.756224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.756224 (E_RNA) where: Base-Base interactions energy: -512.636 where: short stacking energy: -233.755 Base-Backbone interact. energy: -2.140 local terms energy: -290.980572 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -63.896 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -730.297652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.297652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.297652 (E_RNA) where: Base-Base interactions energy: -496.441 where: short stacking energy: -229.803 Base-Backbone interact. energy: -2.594 local terms energy: -231.262048 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -54.404 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: 217 Temperature: 1.200000 Total energy: -608.670732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.670732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.670732 (E_RNA) where: Base-Base interactions energy: -388.018 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.412 local terms energy: -220.240208 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -537.229213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.229213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.229213 (E_RNA) where: Base-Base interactions energy: -331.895 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.043 local terms energy: -205.291920 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -43.220 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -444.048027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.048027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.048027 (E_RNA) where: Base-Base interactions energy: -233.279 where: short stacking energy: -127.102 Base-Backbone interact. energy: 1.096 local terms energy: -211.865422 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -17.350 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: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -395.810760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.810760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.810760 (E_RNA) where: Base-Base interactions energy: -210.352 where: short stacking energy: -101.254 Base-Backbone interact. energy: -0.563 local terms energy: -184.895866 where: bonds (distance) C4'-P energy: -60.105 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -14.758 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: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1058.030547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.030547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.030547 (E_RNA) where: Base-Base interactions energy: -726.373 where: short stacking energy: -307.749 Base-Backbone interact. energy: -2.061 local terms energy: -329.596149 where: bonds (distance) C4'-P energy: -59.426 bonds (distance) P-C4' energy: -65.204 flat angles C4'-P-C4' energy: -67.942 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -89.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1026.507609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.507609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.507609 (E_RNA) where: Base-Base interactions energy: -705.718 where: short stacking energy: -320.432 Base-Backbone interact. energy: -0.482 local terms energy: -320.306947 where: bonds (distance) C4'-P energy: -57.104 bonds (distance) P-C4' energy: -60.940 flat angles C4'-P-C4' energy: -70.481 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -89.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -971.256846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.256846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.256846 (E_RNA) where: Base-Base interactions energy: -684.011 where: short stacking energy: -289.535 Base-Backbone interact. energy: -1.880 local terms energy: -285.365764 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -74.224 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: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -943.798433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.798433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.798433 (E_RNA) where: Base-Base interactions energy: -665.123 where: short stacking energy: -287.607 Base-Backbone interact. energy: -1.108 local terms energy: -277.567454 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -66.616 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -73.654 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -788.836387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.836387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.836387 (E_RNA) where: Base-Base interactions energy: -536.828 where: short stacking energy: -225.181 Base-Backbone interact. energy: -3.593 local terms energy: -248.415745 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -751.617052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.617052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.617052 (E_RNA) where: Base-Base interactions energy: -492.290 where: short stacking energy: -205.970 Base-Backbone interact. energy: -1.770 local terms energy: -257.557083 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -64.772 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -544.768944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.768944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.768944 (E_RNA) where: Base-Base interactions energy: -320.547 where: short stacking energy: -152.674 Base-Backbone interact. energy: -2.080 local terms energy: -222.141920 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -552.858707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.858707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.858707 (E_RNA) where: Base-Base interactions energy: -345.182 where: short stacking energy: -146.800 Base-Backbone interact. energy: -1.574 local terms energy: -206.103212 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -31.722 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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -421.848039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.848039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.848039 (E_RNA) where: Base-Base interactions energy: -236.061 where: short stacking energy: -119.076 Base-Backbone interact. energy: -0.085 local terms energy: -185.701956 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -414.692687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.692687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.692687 (E_RNA) where: Base-Base interactions energy: -222.864 where: short stacking energy: -123.177 Base-Backbone interact. energy: -1.449 local terms energy: -190.380296 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1051.006475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.006475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.006475 (E_RNA) where: Base-Base interactions energy: -735.180 where: short stacking energy: -321.318 Base-Backbone interact. energy: -2.166 local terms energy: -313.660797 where: bonds (distance) C4'-P energy: -61.405 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -91.431 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: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1022.871574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.871574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.871574 (E_RNA) where: Base-Base interactions energy: -706.810 where: short stacking energy: -328.977 Base-Backbone interact. energy: -0.890 local terms energy: -315.171612 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -46.297 tors. eta vs tors. theta energy: -96.616 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: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -985.469209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.469209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.469209 (E_RNA) where: Base-Base interactions energy: -679.322 where: short stacking energy: -291.887 Base-Backbone interact. energy: -1.591 local terms energy: -304.556333 where: bonds (distance) C4'-P energy: -63.229 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -79.304 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -914.852678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.852678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.852678 (E_RNA) where: Base-Base interactions energy: -638.518 where: short stacking energy: -263.835 Base-Backbone interact. energy: 2.135 local terms energy: -278.470308 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -60.423 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -811.197997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.197997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.197997 (E_RNA) where: Base-Base interactions energy: -530.628 where: short stacking energy: -245.315 Base-Backbone interact. energy: -1.271 local terms energy: -279.298601 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -66.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -753.710664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.710664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.710664 (E_RNA) where: Base-Base interactions energy: -489.830 where: short stacking energy: -212.834 Base-Backbone interact. energy: -2.002 local terms energy: -261.878558 where: bonds (distance) C4'-P energy: -57.088 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -542.692396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.692396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.692396 (E_RNA) where: Base-Base interactions energy: -337.386 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.675 local terms energy: -204.631442 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -584.881681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.881681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.881681 (E_RNA) where: Base-Base interactions energy: -356.953 where: short stacking energy: -174.795 Base-Backbone interact. energy: -1.369 local terms energy: -226.559167 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -29.399 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: 219 Temperature: 1.300000 Total energy: -466.882546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.882546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.882546 (E_RNA) where: Base-Base interactions energy: -250.082 where: short stacking energy: -134.822 Base-Backbone interact. energy: 1.469 local terms energy: -218.269374 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -32.483 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -403.990631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.990631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.990631 (E_RNA) where: Base-Base interactions energy: -215.235 where: short stacking energy: -113.846 Base-Backbone interact. energy: -1.731 local terms energy: -187.024514 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1069.341644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.341644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.341644 (E_RNA) where: Base-Base interactions energy: -734.220 where: short stacking energy: -327.579 Base-Backbone interact. energy: -1.972 local terms energy: -333.149192 where: bonds (distance) C4'-P energy: -62.628 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -70.525 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -98.890 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1022.968622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.968622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.968622 (E_RNA) where: Base-Base interactions energy: -719.332 where: short stacking energy: -303.632 Base-Backbone interact. energy: 0.229 local terms energy: -303.865757 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -88.993 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -963.970000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.970000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.970000 (E_RNA) where: Base-Base interactions energy: -666.232 where: short stacking energy: -280.864 Base-Backbone interact. energy: -1.351 local terms energy: -296.386810 where: bonds (distance) C4'-P energy: -58.631 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -75.294 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -944.244188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.244188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.244188 (E_RNA) where: Base-Base interactions energy: -658.345 where: short stacking energy: -265.481 Base-Backbone interact. energy: -0.993 local terms energy: -284.906612 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -46.814 tors. eta vs tors. theta energy: -74.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -758.519553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.519553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.519553 (E_RNA) where: Base-Base interactions energy: -505.907 where: short stacking energy: -246.938 Base-Backbone interact. energy: -0.117 local terms energy: -252.496210 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -66.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -780.681179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.681179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.681179 (E_RNA) where: Base-Base interactions energy: -492.504 where: short stacking energy: -218.788 Base-Backbone interact. energy: -0.290 local terms energy: -287.886899 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -67.743 flat angles C4'-P-C4' energy: -66.145 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -62.353 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: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -566.865066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.865066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865066 (E_RNA) where: Base-Base interactions energy: -347.689 where: short stacking energy: -159.647 Base-Backbone interact. energy: 0.801 local terms energy: -219.977581 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -27.435 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: 220 Temperature: 1.250000 Total energy: -528.472550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.472550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.472550 (E_RNA) where: Base-Base interactions energy: -319.608 where: short stacking energy: -172.436 Base-Backbone interact. energy: 3.348 local terms energy: -212.213106 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -529.343280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.343280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.343280 (E_RNA) where: Base-Base interactions energy: -326.796 where: short stacking energy: -142.978 Base-Backbone interact. energy: -1.731 local terms energy: -200.816096 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -420.546929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.546929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.546929 (E_RNA) where: Base-Base interactions energy: -234.792 where: short stacking energy: -116.850 Base-Backbone interact. energy: 0.559 local terms energy: -186.314044 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1073.583848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.583848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.583848 (E_RNA) where: Base-Base interactions energy: -727.889 where: short stacking energy: -340.217 Base-Backbone interact. energy: -2.797 local terms energy: -342.898277 where: bonds (distance) C4'-P energy: -66.215 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -67.793 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: -97.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -991.444103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.444103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.444103 (E_RNA) where: Base-Base interactions energy: -684.787 where: short stacking energy: -295.755 Base-Backbone interact. energy: -2.348 local terms energy: -304.308783 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -63.750 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -82.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1022.715973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.715973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.715973 (E_RNA) where: Base-Base interactions energy: -704.594 where: short stacking energy: -299.643 Base-Backbone interact. energy: -1.391 local terms energy: -316.731212 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -63.867 flat angles C4'-P-C4' energy: -64.793 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -82.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -945.002161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.002161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.002161 (E_RNA) where: Base-Base interactions energy: -642.906 where: short stacking energy: -272.202 Base-Backbone interact. energy: -1.202 local terms energy: -300.893463 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -67.076 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -80.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -740.852655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.852655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.852655 (E_RNA) where: Base-Base interactions energy: -491.899 where: short stacking energy: -227.855 Base-Backbone interact. energy: -1.183 local terms energy: -247.770396 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -55.066 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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -759.981284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.981284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.981284 (E_RNA) where: Base-Base interactions energy: -493.150 where: short stacking energy: -217.507 Base-Backbone interact. energy: -1.541 local terms energy: -265.290219 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -61.322 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -50.656 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: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -592.999789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.999789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.999789 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -194.220 Base-Backbone interact. energy: -3.174 local terms energy: -196.419387 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -24.719 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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -514.989345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.989345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.989345 (E_RNA) where: Base-Base interactions energy: -318.154 where: short stacking energy: -152.855 Base-Backbone interact. energy: -0.678 local terms energy: -196.157219 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -499.952615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.952615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.952615 (E_RNA) where: Base-Base interactions energy: -287.878 where: short stacking energy: -150.857 Base-Backbone interact. energy: 1.777 local terms energy: -213.851223 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -406.561297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.561297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.561297 (E_RNA) where: Base-Base interactions energy: -210.890 where: short stacking energy: -103.108 Base-Backbone interact. energy: -1.099 local terms energy: -194.571659 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1066.275144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.275144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.275144 (E_RNA) where: Base-Base interactions energy: -733.455 where: short stacking energy: -338.143 Base-Backbone interact. energy: -3.058 local terms energy: -329.762470 where: bonds (distance) C4'-P energy: -61.037 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -51.036 tors. eta vs tors. theta energy: -99.072 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1005.089055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.089055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.089055 (E_RNA) where: Base-Base interactions energy: -698.150 where: short stacking energy: -309.596 Base-Backbone interact. energy: -1.896 local terms energy: -305.042757 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -85.316 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: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -986.095369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.095369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.095369 (E_RNA) where: Base-Base interactions energy: -680.894 where: short stacking energy: -280.334 Base-Backbone interact. energy: -3.764 local terms energy: -301.437920 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -48.345 tors. eta vs tors. theta energy: -76.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -946.082366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.082366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.082366 (E_RNA) where: Base-Base interactions energy: -647.296 where: short stacking energy: -266.928 Base-Backbone interact. energy: -0.744 local terms energy: -298.042987 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -64.261 flat angles C4'-P-C4' energy: -70.202 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -79.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -763.658519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.658519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.658519 (E_RNA) where: Base-Base interactions energy: -511.851 where: short stacking energy: -221.427 Base-Backbone interact. energy: -0.833 local terms energy: -250.974448 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -43.347 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -746.678910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.678910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.678910 (E_RNA) where: Base-Base interactions energy: -480.100 where: short stacking energy: -222.486 Base-Backbone interact. energy: 0.095 local terms energy: -266.673450 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -60.091 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -61.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -612.270623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.270623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.270623 (E_RNA) where: Base-Base interactions energy: -376.963 where: short stacking energy: -175.563 Base-Backbone interact. energy: -3.664 local terms energy: -231.643040 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -38.918 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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -507.099663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.099663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.099663 (E_RNA) where: Base-Base interactions energy: -279.223 where: short stacking energy: -138.476 Base-Backbone interact. energy: 1.268 local terms energy: -229.144986 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -66.033 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -467.191883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.191883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.191883 (E_RNA) where: Base-Base interactions energy: -284.761 where: short stacking energy: -138.916 Base-Backbone interact. energy: 0.701 local terms energy: -183.131464 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -397.329220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.329220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.329220 (E_RNA) where: Base-Base interactions energy: -241.962 where: short stacking energy: -117.813 Base-Backbone interact. energy: 1.356 local terms energy: -156.723168 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1049.678118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.678118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.678118 (E_RNA) where: Base-Base interactions energy: -706.907 where: short stacking energy: -325.437 Base-Backbone interact. energy: -1.532 local terms energy: -341.239488 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -65.192 flat angles C4'-P-C4' energy: -67.355 flat angles P-C4'-P energy: -55.016 tors. eta vs tors. theta energy: -94.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1006.031800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.031800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.031800 (E_RNA) where: Base-Base interactions energy: -700.727 where: short stacking energy: -295.487 Base-Backbone interact. energy: -3.129 local terms energy: -302.176000 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -69.530 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -79.392 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: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -986.575607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.575607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.575607 (E_RNA) where: Base-Base interactions energy: -672.254 where: short stacking energy: -277.802 Base-Backbone interact. energy: -2.616 local terms energy: -311.705359 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -67.444 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -79.971 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -939.463089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.463089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.463089 (E_RNA) where: Base-Base interactions energy: -659.346 where: short stacking energy: -278.344 Base-Backbone interact. energy: -0.059 local terms energy: -280.058511 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -62.676 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -72.751 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: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -762.106866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.106866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.106866 (E_RNA) where: Base-Base interactions energy: -497.023 where: short stacking energy: -219.318 Base-Backbone interact. energy: 3.673 local terms energy: -268.756781 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -740.347314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.347314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.347314 (E_RNA) where: Base-Base interactions energy: -499.211 where: short stacking energy: -207.679 Base-Backbone interact. energy: 0.011 local terms energy: -241.147561 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -621.897539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.897539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.897539 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -180.853 Base-Backbone interact. energy: -2.489 local terms energy: -247.403057 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -68.023 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -34.524 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: 223 Temperature: 1.250000 Total energy: -496.928866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.928866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.928866 (E_RNA) where: Base-Base interactions energy: -292.374 where: short stacking energy: -129.092 Base-Backbone interact. energy: -0.799 local terms energy: -203.755056 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -58.380 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -10.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -472.619909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.619909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.619909 (E_RNA) where: Base-Base interactions energy: -273.373 where: short stacking energy: -142.409 Base-Backbone interact. energy: 0.223 local terms energy: -199.470049 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -472.668713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.668713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.668713 (E_RNA) where: Base-Base interactions energy: -286.442 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.651 local terms energy: -185.575557 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1064.118382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.118382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.118382 (E_RNA) where: Base-Base interactions energy: -715.121 where: short stacking energy: -329.478 Base-Backbone interact. energy: -1.157 local terms energy: -347.840878 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -73.913 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -96.911 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1005.697068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.697068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.697068 (E_RNA) where: Base-Base interactions energy: -693.100 where: short stacking energy: -302.090 Base-Backbone interact. energy: 0.008 local terms energy: -312.604702 where: bonds (distance) C4'-P energy: -56.965 bonds (distance) P-C4' energy: -64.289 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -89.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -996.270880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.270880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.270880 (E_RNA) where: Base-Base interactions energy: -696.732 where: short stacking energy: -294.503 Base-Backbone interact. energy: -1.969 local terms energy: -297.569630 where: bonds (distance) C4'-P energy: -58.667 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -89.851 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -957.453249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.453249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.453249 (E_RNA) where: Base-Base interactions energy: -665.476 where: short stacking energy: -281.198 Base-Backbone interact. energy: -2.554 local terms energy: -289.423238 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -80.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -785.182715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.182715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.182715 (E_RNA) where: Base-Base interactions energy: -534.165 where: short stacking energy: -253.294 Base-Backbone interact. energy: -1.126 local terms energy: -249.892111 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -61.850 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: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -734.015316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.015316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.015316 (E_RNA) where: Base-Base interactions energy: -479.599 where: short stacking energy: -210.947 Base-Backbone interact. energy: 1.047 local terms energy: -255.463661 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -58.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -611.701200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.701200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.701200 (E_RNA) where: Base-Base interactions energy: -397.742 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.204 local terms energy: -213.755762 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -508.612944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.612944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.612944 (E_RNA) where: Base-Base interactions energy: -314.521 where: short stacking energy: -147.810 Base-Backbone interact. energy: -0.931 local terms energy: -193.161554 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -30.721 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -507.506787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.506787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.506787 (E_RNA) where: Base-Base interactions energy: -304.321 where: short stacking energy: -148.047 Base-Backbone interact. energy: 4.805 local terms energy: -207.991041 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -31.663 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: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -454.524137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.524137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.524137 (E_RNA) where: Base-Base interactions energy: -274.819 where: short stacking energy: -134.212 Base-Backbone interact. energy: 2.218 local terms energy: -181.922539 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -20.515 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1051.366305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.366305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.366305 (E_RNA) where: Base-Base interactions energy: -716.162 where: short stacking energy: -309.668 Base-Backbone interact. energy: -1.767 local terms energy: -333.436507 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -68.115 flat angles P-C4'-P energy: -53.183 tors. eta vs tors. theta energy: -89.124 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1011.597993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.597993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.597993 (E_RNA) where: Base-Base interactions energy: -695.094 where: short stacking energy: -294.412 Base-Backbone interact. energy: -3.562 local terms energy: -312.942613 where: bonds (distance) C4'-P energy: -58.470 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -60.512 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -84.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1008.754218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.754218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.754218 (E_RNA) where: Base-Base interactions energy: -692.748 where: short stacking energy: -286.878 Base-Backbone interact. energy: 0.437 local terms energy: -316.443801 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -59.967 flat angles C4'-P-C4' energy: -65.370 flat angles P-C4'-P energy: -53.254 tors. eta vs tors. theta energy: -85.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -944.205218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.205218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.205218 (E_RNA) where: Base-Base interactions energy: -664.409 where: short stacking energy: -296.316 Base-Backbone interact. energy: -0.939 local terms energy: -278.857431 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -61.387 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -79.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -804.364783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.364783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.364783 (E_RNA) where: Base-Base interactions energy: -543.112 where: short stacking energy: -241.377 Base-Backbone interact. energy: -0.046 local terms energy: -261.206087 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -59.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -731.865140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.865140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.865140 (E_RNA) where: Base-Base interactions energy: -475.793 where: short stacking energy: -199.809 Base-Backbone interact. energy: -1.318 local terms energy: -254.753417 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -68.333 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -49.805 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: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -621.596768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.596768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.596768 (E_RNA) where: Base-Base interactions energy: -383.495 where: short stacking energy: -174.268 Base-Backbone interact. energy: -0.741 local terms energy: -237.360550 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -551.828275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.828275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.828275 (E_RNA) where: Base-Base interactions energy: -343.096 where: short stacking energy: -164.210 Base-Backbone interact. energy: -2.999 local terms energy: -205.732712 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -34.356 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: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -491.162407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.162407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.162407 (E_RNA) where: Base-Base interactions energy: -306.180 where: short stacking energy: -137.970 Base-Backbone interact. energy: -0.650 local terms energy: -184.331590 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -474.745994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.745994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.745994 (E_RNA) where: Base-Base interactions energy: -285.496 where: short stacking energy: -113.033 Base-Backbone interact. energy: 1.085 local terms energy: -190.334508 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1064.448844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.448844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.448844 (E_RNA) where: Base-Base interactions energy: -728.827 where: short stacking energy: -323.536 Base-Backbone interact. energy: -1.718 local terms energy: -333.903731 where: bonds (distance) C4'-P energy: -62.029 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -68.503 flat angles P-C4'-P energy: -45.185 tors. eta vs tors. theta energy: -92.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1000.814790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.814790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.814790 (E_RNA) where: Base-Base interactions energy: -700.882 where: short stacking energy: -302.588 Base-Backbone interact. energy: -0.604 local terms energy: -299.328767 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -65.162 flat angles C4'-P-C4' energy: -65.323 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -77.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1012.431544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.431544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.431544 (E_RNA) where: Base-Base interactions energy: -701.976 where: short stacking energy: -304.688 Base-Backbone interact. energy: -4.009 local terms energy: -306.447270 where: bonds (distance) C4'-P energy: -57.760 bonds (distance) P-C4' energy: -65.811 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -82.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -952.169313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.169313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.169313 (E_RNA) where: Base-Base interactions energy: -648.636 where: short stacking energy: -277.757 Base-Backbone interact. energy: -1.121 local terms energy: -302.412361 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -77.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -792.523377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.523377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.523377 (E_RNA) where: Base-Base interactions energy: -540.714 where: short stacking energy: -249.540 Base-Backbone interact. energy: -0.655 local terms energy: -251.154668 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -59.911 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -735.724641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.724641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.724641 (E_RNA) where: Base-Base interactions energy: -485.599 where: short stacking energy: -221.575 Base-Backbone interact. energy: 0.127 local terms energy: -250.253472 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -607.347455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.347455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.347455 (E_RNA) where: Base-Base interactions energy: -372.094 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.343 local terms energy: -234.910646 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -571.781894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.781894 (E_RNA) where: Base-Base interactions energy: -361.768 where: short stacking energy: -176.796 Base-Backbone interact. energy: -1.053 local terms energy: -208.960016 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -491.390940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.390940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.390940 (E_RNA) where: Base-Base interactions energy: -288.266 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.270 local terms energy: -202.854376 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -448.675516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.675516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.675516 (E_RNA) where: Base-Base interactions energy: -271.227 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.983 local terms energy: -176.465582 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -12.917 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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1048.156308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.156308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.156308 (E_RNA) where: Base-Base interactions energy: -726.216 where: short stacking energy: -331.523 Base-Backbone interact. energy: -1.918 local terms energy: -320.022775 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -64.959 flat angles P-C4'-P energy: -49.865 tors. eta vs tors. theta energy: -93.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1030.359326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.359326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.359326 (E_RNA) where: Base-Base interactions energy: -714.078 where: short stacking energy: -305.155 Base-Backbone interact. energy: -1.814 local terms energy: -314.467352 where: bonds (distance) C4'-P energy: -62.123 bonds (distance) P-C4' energy: -66.125 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -84.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -976.116934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.116934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.116934 (E_RNA) where: Base-Base interactions energy: -673.422 where: short stacking energy: -285.955 Base-Backbone interact. energy: -1.931 local terms energy: -300.763511 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -989.017696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.017696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.017696 (E_RNA) where: Base-Base interactions energy: -691.006 where: short stacking energy: -289.103 Base-Backbone interact. energy: -2.510 local terms energy: -295.501377 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -77.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -782.014711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.014711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.014711 (E_RNA) where: Base-Base interactions energy: -532.197 where: short stacking energy: -238.629 Base-Backbone interact. energy: -0.150 local terms energy: -249.667056 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -50.301 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: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -637.375921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.375921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.375921 (E_RNA) where: Base-Base interactions energy: -399.705 where: short stacking energy: -209.525 Base-Backbone interact. energy: -0.662 local terms energy: -237.009230 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -647.411664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.411664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.411664 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -186.739 Base-Backbone interact. energy: 1.225 local terms energy: -212.809421 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -41.536 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: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -571.020897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.020897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.020897 (E_RNA) where: Base-Base interactions energy: -368.217 where: short stacking energy: -155.020 Base-Backbone interact. energy: 3.963 local terms energy: -206.766737 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -473.794882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.794882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.794882 (E_RNA) where: Base-Base interactions energy: -284.652 where: short stacking energy: -140.227 Base-Backbone interact. energy: -0.243 local terms energy: -188.900416 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -23.635 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: 227 Temperature: 1.350000 Total energy: -447.548140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.548140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.548140 (E_RNA) where: Base-Base interactions energy: -264.099 where: short stacking energy: -140.819 Base-Backbone interact. energy: -1.094 local terms energy: -182.354311 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -21.625 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1062.063289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.063289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.063289 (E_RNA) where: Base-Base interactions energy: -732.865 where: short stacking energy: -312.526 Base-Backbone interact. energy: 0.073 local terms energy: -329.271758 where: bonds (distance) C4'-P energy: -59.372 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -75.200 flat angles P-C4'-P energy: -48.005 tors. eta vs tors. theta energy: -85.792 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: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1008.903269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.903269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.903269 (E_RNA) where: Base-Base interactions energy: -707.249 where: short stacking energy: -286.829 Base-Backbone interact. energy: -2.029 local terms energy: -299.624933 where: bonds (distance) C4'-P energy: -62.105 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -66.619 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -78.553 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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1020.672831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.672831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.672831 (E_RNA) where: Base-Base interactions energy: -719.380 where: short stacking energy: -302.649 Base-Backbone interact. energy: -3.134 local terms energy: -298.159329 where: bonds (distance) C4'-P energy: -55.055 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -65.071 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -84.742 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: 228 Temperature: 1.050000 Total energy: -943.178405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.178405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.178405 (E_RNA) where: Base-Base interactions energy: -649.172 where: short stacking energy: -288.880 Base-Backbone interact. energy: -1.677 local terms energy: -292.329440 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -61.771 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -77.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -814.304613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.304613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.304613 (E_RNA) where: Base-Base interactions energy: -537.170 where: short stacking energy: -235.786 Base-Backbone interact. energy: -2.074 local terms energy: -275.059938 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -55.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -632.873981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.873981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.873981 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -193.795 Base-Backbone interact. energy: -0.960 local terms energy: -225.535208 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -40.482 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: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -670.010600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.010600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.010600 (E_RNA) where: Base-Base interactions energy: -448.202 where: short stacking energy: -194.091 Base-Backbone interact. energy: -0.972 local terms energy: -220.836831 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -536.613725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.613725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.613725 (E_RNA) where: Base-Base interactions energy: -344.089 where: short stacking energy: -144.952 Base-Backbone interact. energy: -1.469 local terms energy: -191.056360 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -455.398276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.398276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.398276 (E_RNA) where: Base-Base interactions energy: -279.004 where: short stacking energy: -132.237 Base-Backbone interact. energy: -2.071 local terms energy: -174.323635 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -449.669533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.669533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.669533 (E_RNA) where: Base-Base interactions energy: -256.261 where: short stacking energy: -111.626 Base-Backbone interact. energy: 0.380 local terms energy: -193.788599 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -64.944 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -9.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1071.110928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.110928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.110928 (E_RNA) where: Base-Base interactions energy: -725.587 where: short stacking energy: -323.222 Base-Backbone interact. energy: -3.036 local terms energy: -342.487248 where: bonds (distance) C4'-P energy: -65.522 bonds (distance) P-C4' energy: -66.545 flat angles C4'-P-C4' energy: -75.145 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -92.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1025.758550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.758550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.758550 (E_RNA) where: Base-Base interactions energy: -701.129 where: short stacking energy: -304.158 Base-Backbone interact. energy: -1.422 local terms energy: -323.207047 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -70.124 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -53.030 tors. eta vs tors. theta energy: -79.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1003.737495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.737495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.737495 (E_RNA) where: Base-Base interactions energy: -691.315 where: short stacking energy: -283.931 Base-Backbone interact. energy: -0.904 local terms energy: -311.518134 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -84.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -942.015978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.015978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.015978 (E_RNA) where: Base-Base interactions energy: -668.078 where: short stacking energy: -282.698 Base-Backbone interact. energy: -0.321 local terms energy: -273.616490 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -76.231 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -803.456704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.456704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.456704 (E_RNA) where: Base-Base interactions energy: -542.351 where: short stacking energy: -244.526 Base-Backbone interact. energy: -0.243 local terms energy: -260.862520 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -60.094 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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -705.820014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.820014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.820014 (E_RNA) where: Base-Base interactions energy: -458.342 where: short stacking energy: -208.952 Base-Backbone interact. energy: -2.107 local terms energy: -245.371241 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -615.328347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.328347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.328347 (E_RNA) where: Base-Base interactions energy: -390.020 where: short stacking energy: -178.722 Base-Backbone interact. energy: -1.309 local terms energy: -223.999371 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -59.490 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -33.061 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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -515.851105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.851105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.851105 (E_RNA) where: Base-Base interactions energy: -296.418 where: short stacking energy: -146.017 Base-Backbone interact. energy: 2.622 local terms energy: -222.055360 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -484.465103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.465103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.465103 (E_RNA) where: Base-Base interactions energy: -296.126 where: short stacking energy: -129.470 Base-Backbone interact. energy: -1.042 local terms energy: -187.296750 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -488.519506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.519506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.519506 (E_RNA) where: Base-Base interactions energy: -309.157 where: short stacking energy: -153.381 Base-Backbone interact. energy: -0.698 local terms energy: -178.665050 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1037.460899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.460899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.460899 (E_RNA) where: Base-Base interactions energy: -710.935 where: short stacking energy: -305.185 Base-Backbone interact. energy: -2.795 local terms energy: -323.730815 where: bonds (distance) C4'-P energy: -66.777 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -52.298 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1040.154045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.154045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.154045 (E_RNA) where: Base-Base interactions energy: -720.653 where: short stacking energy: -327.205 Base-Backbone interact. energy: -0.804 local terms energy: -318.697224 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -67.700 flat angles P-C4'-P energy: -46.089 tors. eta vs tors. theta energy: -93.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1013.677516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.677516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.677516 (E_RNA) where: Base-Base interactions energy: -723.827 where: short stacking energy: -302.221 Base-Backbone interact. energy: 1.025 local terms energy: -290.875694 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -67.972 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -83.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -956.520556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.520556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.520556 (E_RNA) where: Base-Base interactions energy: -664.825 where: short stacking energy: -284.736 Base-Backbone interact. energy: -0.573 local terms energy: -291.122816 where: bonds (distance) C4'-P energy: -59.281 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -75.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -791.375777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.375777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.375777 (E_RNA) where: Base-Base interactions energy: -528.049 where: short stacking energy: -241.540 Base-Backbone interact. energy: 5.027 local terms energy: -268.353343 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -62.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -721.602446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.602446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.602446 (E_RNA) where: Base-Base interactions energy: -467.262 where: short stacking energy: -212.620 Base-Backbone interact. energy: -0.614 local terms energy: -253.726853 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -66.756 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -606.941035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.941035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.941035 (E_RNA) where: Base-Base interactions energy: -384.286 where: short stacking energy: -185.110 Base-Backbone interact. energy: 2.900 local terms energy: -225.554822 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -515.499237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.499237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.499237 (E_RNA) where: Base-Base interactions energy: -300.331 where: short stacking energy: -138.122 Base-Backbone interact. energy: -2.653 local terms energy: -212.515367 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -11.155 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -492.284560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.284560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.284560 (E_RNA) where: Base-Base interactions energy: -290.893 where: short stacking energy: -127.826 Base-Backbone interact. energy: -0.748 local terms energy: -200.643881 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -488.229647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.229647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.229647 (E_RNA) where: Base-Base interactions energy: -286.609 where: short stacking energy: -129.453 Base-Backbone interact. energy: -1.562 local terms energy: -200.058246 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -14.888 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: 231 Temperature: 0.900000 Total energy: -1061.114098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.114098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.114098 (E_RNA) where: Base-Base interactions energy: -748.157 where: short stacking energy: -314.207 Base-Backbone interact. energy: -2.400 local terms energy: -310.557222 where: bonds (distance) C4'-P energy: -57.357 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -69.794 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -83.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1026.702680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.702680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.702680 (E_RNA) where: Base-Base interactions energy: -703.851 where: short stacking energy: -320.167 Base-Backbone interact. energy: -1.458 local terms energy: -321.394519 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -68.434 flat angles P-C4'-P energy: -50.795 tors. eta vs tors. theta energy: -91.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -991.269781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.269781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.269781 (E_RNA) where: Base-Base interactions energy: -682.140 where: short stacking energy: -298.189 Base-Backbone interact. energy: -0.909 local terms energy: -308.220502 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -69.000 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -82.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -933.509325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.509325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.509325 (E_RNA) where: Base-Base interactions energy: -641.268 where: short stacking energy: -263.027 Base-Backbone interact. energy: -2.575 local terms energy: -289.666378 where: bonds (distance) C4'-P energy: -59.549 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -76.306 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: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -812.163084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.163084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.163084 (E_RNA) where: Base-Base interactions energy: -536.549 where: short stacking energy: -240.912 Base-Backbone interact. energy: 1.382 local terms energy: -276.996429 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -70.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -751.205278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.205278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.205278 (E_RNA) where: Base-Base interactions energy: -484.111 where: short stacking energy: -231.225 Base-Backbone interact. energy: 0.937 local terms energy: -268.031840 where: bonds (distance) C4'-P energy: -61.887 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -593.030866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.030866 (E_RNA) where: Base-Base interactions energy: -375.497 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.941 local terms energy: -216.592878 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -540.651305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.651305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.651305 (E_RNA) where: Base-Base interactions energy: -318.686 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.953 local terms energy: -221.012555 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -479.368940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.368940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.368940 (E_RNA) where: Base-Base interactions energy: -278.848 where: short stacking energy: -144.540 Base-Backbone interact. energy: -0.844 local terms energy: -199.676665 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -475.344090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.344090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.344090 (E_RNA) where: Base-Base interactions energy: -279.919 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.302 local terms energy: -195.122670 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1069.357532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.357532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.357532 (E_RNA) where: Base-Base interactions energy: -735.437 where: short stacking energy: -314.445 Base-Backbone interact. energy: -0.827 local terms energy: -333.094024 where: bonds (distance) C4'-P energy: -63.525 bonds (distance) P-C4' energy: -57.765 flat angles C4'-P-C4' energy: -73.164 flat angles P-C4'-P energy: -49.107 tors. eta vs tors. theta energy: -89.532 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1047.587135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.587135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.587135 (E_RNA) where: Base-Base interactions energy: -722.026 where: short stacking energy: -329.601 Base-Backbone interact. energy: 4.934 local terms energy: -330.495777 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -68.078 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -98.504 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: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1006.650729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.650729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.650729 (E_RNA) where: Base-Base interactions energy: -706.093 where: short stacking energy: -289.088 Base-Backbone interact. energy: -1.703 local terms energy: -298.855407 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -69.851 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -85.017 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -945.109232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.109232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.109232 (E_RNA) where: Base-Base interactions energy: -657.628 where: short stacking energy: -269.200 Base-Backbone interact. energy: -2.782 local terms energy: -284.699201 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -64.547 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -76.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -827.995303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.995303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.995303 (E_RNA) where: Base-Base interactions energy: -566.050 where: short stacking energy: -238.411 Base-Backbone interact. energy: -1.363 local terms energy: -260.582315 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -46.234 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -723.832358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.832358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.832358 (E_RNA) where: Base-Base interactions energy: -472.590 where: short stacking energy: -190.430 Base-Backbone interact. energy: -0.988 local terms energy: -250.253972 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -57.418 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -614.005953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.005953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.005953 (E_RNA) where: Base-Base interactions energy: -404.102 where: short stacking energy: -197.480 Base-Backbone interact. energy: -0.874 local terms energy: -209.029225 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -39.548 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: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -529.547460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.547460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.547460 (E_RNA) where: Base-Base interactions energy: -316.132 where: short stacking energy: -158.690 Base-Backbone interact. energy: -2.372 local terms energy: -211.042818 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -474.445474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.445474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.445474 (E_RNA) where: Base-Base interactions energy: -286.252 where: short stacking energy: -146.500 Base-Backbone interact. energy: 0.275 local terms energy: -188.468690 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -19.198 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: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -460.643795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.643795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.643795 (E_RNA) where: Base-Base interactions energy: -277.644 where: short stacking energy: -133.799 Base-Backbone interact. energy: -1.119 local terms energy: -181.880730 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1059.917507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.917507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.917507 (E_RNA) where: Base-Base interactions energy: -741.127 where: short stacking energy: -311.742 Base-Backbone interact. energy: -2.933 local terms energy: -315.857514 where: bonds (distance) C4'-P energy: -63.472 bonds (distance) P-C4' energy: -62.771 flat angles C4'-P-C4' energy: -65.046 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -82.458 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: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1032.532635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.532635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.532635 (E_RNA) where: Base-Base interactions energy: -713.301 where: short stacking energy: -323.921 Base-Backbone interact. energy: -1.578 local terms energy: -317.653203 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -46.933 tors. eta vs tors. theta energy: -87.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1010.488505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.488505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.488505 (E_RNA) where: Base-Base interactions energy: -714.096 where: short stacking energy: -299.935 Base-Backbone interact. energy: -1.851 local terms energy: -294.541542 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -85.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -947.192132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.192132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.192132 (E_RNA) where: Base-Base interactions energy: -646.382 where: short stacking energy: -275.492 Base-Backbone interact. energy: -1.122 local terms energy: -299.688192 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -66.965 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -81.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -849.834279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.834279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.834279 (E_RNA) where: Base-Base interactions energy: -578.550 where: short stacking energy: -253.591 Base-Backbone interact. energy: -1.608 local terms energy: -269.675749 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -47.555 tors. eta vs tors. theta energy: -62.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -619.682935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.682935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.682935 (E_RNA) where: Base-Base interactions energy: -387.204 where: short stacking energy: -181.638 Base-Backbone interact. energy: -0.656 local terms energy: -231.822767 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -714.453464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.453464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.453464 (E_RNA) where: Base-Base interactions energy: -456.067 where: short stacking energy: -197.882 Base-Backbone interact. energy: -1.238 local terms energy: -257.148120 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -53.403 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: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -539.651240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.651240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.651240 (E_RNA) where: Base-Base interactions energy: -326.660 where: short stacking energy: -142.238 Base-Backbone interact. energy: -1.713 local terms energy: -211.278032 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -21.606 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: 233 Temperature: 1.300000 Total energy: -491.285182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.285182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.285182 (E_RNA) where: Base-Base interactions energy: -291.466 where: short stacking energy: -152.735 Base-Backbone interact. energy: 1.005 local terms energy: -200.823287 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -467.905121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.905121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.905121 (E_RNA) where: Base-Base interactions energy: -301.484 where: short stacking energy: -139.160 Base-Backbone interact. energy: 3.152 local terms energy: -169.573261 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -24.413 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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1056.506143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.506143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.506143 (E_RNA) where: Base-Base interactions energy: -723.806 where: short stacking energy: -324.195 Base-Backbone interact. energy: -0.717 local terms energy: -331.983699 where: bonds (distance) C4'-P energy: -63.413 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -63.389 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -95.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1065.758689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.758689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.758689 (E_RNA) where: Base-Base interactions energy: -738.546 where: short stacking energy: -310.940 Base-Backbone interact. energy: -0.201 local terms energy: -327.011839 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -68.266 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -86.907 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: 234 Temperature: 1.000000 Total energy: -1033.276236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.276236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.276236 (E_RNA) where: Base-Base interactions energy: -716.435 where: short stacking energy: -311.586 Base-Backbone interact. energy: -2.279 local terms energy: -314.561820 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -68.158 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -89.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -893.009727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.009727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.009727 (E_RNA) where: Base-Base interactions energy: -617.908 where: short stacking energy: -270.435 Base-Backbone interact. energy: -0.922 local terms energy: -274.179465 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -71.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -839.331116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.331116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.331116 (E_RNA) where: Base-Base interactions energy: -561.369 where: short stacking energy: -250.133 Base-Backbone interact. energy: -2.478 local terms energy: -275.483747 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -60.358 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -66.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -648.598471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.598471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.598471 (E_RNA) where: Base-Base interactions energy: -401.285 where: short stacking energy: -194.556 Base-Backbone interact. energy: -1.424 local terms energy: -245.889647 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -43.021 tors. eta vs tors. theta energy: -49.980 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: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -660.722401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.722401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.722401 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -195.269 Base-Backbone interact. energy: -0.470 local terms energy: -229.225835 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -536.632602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.632602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.632602 (E_RNA) where: Base-Base interactions energy: -337.569 where: short stacking energy: -176.031 Base-Backbone interact. energy: -0.547 local terms energy: -198.516674 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -487.831784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.831784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.831784 (E_RNA) where: Base-Base interactions energy: -293.238 where: short stacking energy: -145.752 Base-Backbone interact. energy: 0.703 local terms energy: -195.296376 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -11.625 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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -445.097711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.097711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.097711 (E_RNA) where: Base-Base interactions energy: -261.131 where: short stacking energy: -130.318 Base-Backbone interact. energy: -1.876 local terms energy: -182.090428 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1053.694399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.694399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.694399 (E_RNA) where: Base-Base interactions energy: -727.161 where: short stacking energy: -314.406 Base-Backbone interact. energy: 0.255 local terms energy: -326.788771 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -70.707 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -93.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1055.868073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.868073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.868073 (E_RNA) where: Base-Base interactions energy: -740.229 where: short stacking energy: -300.714 Base-Backbone interact. energy: -2.809 local terms energy: -312.830546 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -66.777 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -87.743 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -998.368808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.368808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.368808 (E_RNA) where: Base-Base interactions energy: -703.213 where: short stacking energy: -303.984 Base-Backbone interact. energy: -1.270 local terms energy: -293.885613 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -65.026 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -83.427 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: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -896.765645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.765645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.765645 (E_RNA) where: Base-Base interactions energy: -597.655 where: short stacking energy: -257.441 Base-Backbone interact. energy: 0.923 local terms energy: -300.033701 where: bonds (distance) C4'-P energy: -63.424 bonds (distance) P-C4' energy: -62.231 flat angles C4'-P-C4' energy: -66.551 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -69.078 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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -838.366008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.366008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.366008 (E_RNA) where: Base-Base interactions energy: -559.023 where: short stacking energy: -254.910 Base-Backbone interact. energy: -0.881 local terms energy: -278.462588 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -62.839 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -651.881735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.881735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.881735 (E_RNA) where: Base-Base interactions energy: -402.365 where: short stacking energy: -185.251 Base-Backbone interact. energy: -1.260 local terms energy: -248.256780 where: bonds (distance) C4'-P energy: -61.838 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -658.108698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.108698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.108698 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -179.200 Base-Backbone interact. energy: 0.617 local terms energy: -217.144853 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -30.809 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: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -522.697882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.697882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.697882 (E_RNA) where: Base-Base interactions energy: -297.963 where: short stacking energy: -149.915 Base-Backbone interact. energy: -1.208 local terms energy: -223.526101 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -65.903 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -27.482 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: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -481.424041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.424041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.424041 (E_RNA) where: Base-Base interactions energy: -293.108 where: short stacking energy: -141.268 Base-Backbone interact. energy: 0.868 local terms energy: -189.183855 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -477.605398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.605398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.605398 (E_RNA) where: Base-Base interactions energy: -284.806 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.594 local terms energy: -192.205536 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1052.569299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.569299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.569299 (E_RNA) where: Base-Base interactions energy: -732.162 where: short stacking energy: -302.653 Base-Backbone interact. energy: 0.920 local terms energy: -321.327700 where: bonds (distance) C4'-P energy: -63.108 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -89.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1025.776172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.776172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.776172 (E_RNA) where: Base-Base interactions energy: -702.180 where: short stacking energy: -326.057 Base-Backbone interact. energy: 2.124 local terms energy: -325.719963 where: bonds (distance) C4'-P energy: -61.385 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -92.464 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: 236 Temperature: 1.000000 Total energy: -1022.461394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.461394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.461394 (E_RNA) where: Base-Base interactions energy: -719.181 where: short stacking energy: -312.462 Base-Backbone interact. energy: -1.059 local terms energy: -302.221102 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -64.145 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -91.988 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: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -878.814917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.814917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.814917 (E_RNA) where: Base-Base interactions energy: -586.419 where: short stacking energy: -254.132 Base-Backbone interact. energy: -1.872 local terms energy: -290.524207 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -62.271 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -70.928 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: 236 Temperature: 1.100000 Total energy: -851.500878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.500878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.500878 (E_RNA) where: Base-Base interactions energy: -563.750 where: short stacking energy: -254.392 Base-Backbone interact. energy: -0.402 local terms energy: -287.348845 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -58.208 flat angles C4'-P-C4' energy: -65.667 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -70.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -626.225287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.225287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.225287 (E_RNA) where: Base-Base interactions energy: -389.235 where: short stacking energy: -184.198 Base-Backbone interact. energy: 0.239 local terms energy: -237.229448 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -726.806166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.806166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.806166 (E_RNA) where: Base-Base interactions energy: -479.622 where: short stacking energy: -209.254 Base-Backbone interact. energy: 5.695 local terms energy: -252.879804 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -62.839 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -52.148 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: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -481.340371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.340371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.340371 (E_RNA) where: Base-Base interactions energy: -259.966 where: short stacking energy: -126.841 Base-Backbone interact. energy: -3.409 local terms energy: -217.965785 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -60.350 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -518.518840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.518840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.518840 (E_RNA) where: Base-Base interactions energy: -312.008 where: short stacking energy: -159.346 Base-Backbone interact. energy: -1.445 local terms energy: -205.066315 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -57.803 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -31.794 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: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -486.680902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.680902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.680902 (E_RNA) where: Base-Base interactions energy: -278.683 where: short stacking energy: -138.640 Base-Backbone interact. energy: -2.133 local terms energy: -205.865145 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1052.025730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.025730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.025730 (E_RNA) where: Base-Base interactions energy: -742.932 where: short stacking energy: -306.773 Base-Backbone interact. energy: -3.151 local terms energy: -305.943605 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -66.405 flat angles C4'-P-C4' energy: -63.163 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -80.097 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1022.768690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.768690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.768690 (E_RNA) where: Base-Base interactions energy: -712.410 where: short stacking energy: -292.655 Base-Backbone interact. energy: -1.309 local terms energy: -309.049570 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -69.112 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -85.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1018.812352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.812352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.812352 (E_RNA) where: Base-Base interactions energy: -686.128 where: short stacking energy: -323.836 Base-Backbone interact. energy: 0.799 local terms energy: -333.483424 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -74.248 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -95.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -890.609084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.609084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.609084 (E_RNA) where: Base-Base interactions energy: -605.950 where: short stacking energy: -276.855 Base-Backbone interact. energy: -1.709 local terms energy: -282.950076 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -65.382 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -77.064 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -867.668485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.668485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.668485 (E_RNA) where: Base-Base interactions energy: -595.666 where: short stacking energy: -265.930 Base-Backbone interact. energy: -1.990 local terms energy: -270.011927 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -68.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -759.098864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.098864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.098864 (E_RNA) where: Base-Base interactions energy: -488.467 where: short stacking energy: -206.051 Base-Backbone interact. energy: -0.566 local terms energy: -270.065861 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -64.515 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -43.915 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: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -611.309869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.309869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.309869 (E_RNA) where: Base-Base interactions energy: -373.099 where: short stacking energy: -163.584 Base-Backbone interact. energy: 0.409 local terms energy: -238.619992 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -537.522214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.522214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.522214 (E_RNA) where: Base-Base interactions energy: -337.797 where: short stacking energy: -159.983 Base-Backbone interact. energy: -1.596 local terms energy: -198.128251 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -59.370 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -456.963980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.963980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.963980 (E_RNA) where: Base-Base interactions energy: -278.758 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.382 local terms energy: -177.824213 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -452.124452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.124452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.124452 (E_RNA) where: Base-Base interactions energy: -276.935 where: short stacking energy: -128.237 Base-Backbone interact. energy: 0.316 local terms energy: -175.505367 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -13.528 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: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1049.848081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.848081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.848081 (E_RNA) where: Base-Base interactions energy: -731.050 where: short stacking energy: -304.076 Base-Backbone interact. energy: -1.152 local terms energy: -317.645711 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -65.121 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -49.520 tors. eta vs tors. theta energy: -85.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1024.467274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.467274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.467274 (E_RNA) where: Base-Base interactions energy: -699.176 where: short stacking energy: -302.548 Base-Backbone interact. energy: -0.646 local terms energy: -324.645528 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -62.321 flat angles C4'-P-C4' energy: -68.107 flat angles P-C4'-P energy: -50.109 tors. eta vs tors. theta energy: -91.854 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -985.731855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.731855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.731855 (E_RNA) where: Base-Base interactions energy: -673.715 where: short stacking energy: -312.353 Base-Backbone interact. energy: -2.297 local terms energy: -309.719863 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -85.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -895.839029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.839029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.839029 (E_RNA) where: Base-Base interactions energy: -600.186 where: short stacking energy: -269.619 Base-Backbone interact. energy: -0.255 local terms energy: -295.397266 where: bonds (distance) C4'-P energy: -58.951 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -82.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -803.481680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.481680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.481680 (E_RNA) where: Base-Base interactions energy: -535.524 where: short stacking energy: -227.504 Base-Backbone interact. energy: -1.141 local terms energy: -266.816856 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -55.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -730.560288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.560288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.560288 (E_RNA) where: Base-Base interactions energy: -486.354 where: short stacking energy: -212.174 Base-Backbone interact. energy: -1.813 local terms energy: -242.393640 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -53.809 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: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -592.604771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.604771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.604771 (E_RNA) where: Base-Base interactions energy: -372.711 where: short stacking energy: -166.142 Base-Backbone interact. energy: 0.596 local terms energy: -220.490051 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -67.009 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -18.266 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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -509.962725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.962725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.962725 (E_RNA) where: Base-Base interactions energy: -308.254 where: short stacking energy: -150.701 Base-Backbone interact. energy: -1.249 local terms energy: -200.460329 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -17.726 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -482.570218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.570218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.570218 (E_RNA) where: Base-Base interactions energy: -299.408 where: short stacking energy: -130.219 Base-Backbone interact. energy: -1.376 local terms energy: -181.785825 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -21.024 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: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -434.554021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.554021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.554021 (E_RNA) where: Base-Base interactions energy: -243.345 where: short stacking energy: -125.471 Base-Backbone interact. energy: 2.250 local terms energy: -193.459450 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -24.796 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: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1055.954193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.954193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.954193 (E_RNA) where: Base-Base interactions energy: -730.625 where: short stacking energy: -299.641 Base-Backbone interact. energy: -2.980 local terms energy: -322.348715 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -69.623 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1007.204580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.204580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.204580 (E_RNA) where: Base-Base interactions energy: -690.014 where: short stacking energy: -288.959 Base-Backbone interact. energy: -2.414 local terms energy: -314.776419 where: bonds (distance) C4'-P energy: -61.921 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -67.249 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -81.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -984.440290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.440290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.440290 (E_RNA) where: Base-Base interactions energy: -659.334 where: short stacking energy: -292.259 Base-Backbone interact. energy: -2.119 local terms energy: -322.986889 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -72.581 flat angles P-C4'-P energy: -52.128 tors. eta vs tors. theta energy: -79.619 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -916.780587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.780587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.780587 (E_RNA) where: Base-Base interactions energy: -635.346 where: short stacking energy: -266.248 Base-Backbone interact. energy: -1.859 local terms energy: -279.575232 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -69.749 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -66.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -859.484244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.484244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.484244 (E_RNA) where: Base-Base interactions energy: -598.306 where: short stacking energy: -260.410 Base-Backbone interact. energy: -1.659 local terms energy: -259.518929 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -73.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -765.809488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.809488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.809488 (E_RNA) where: Base-Base interactions energy: -499.747 where: short stacking energy: -214.462 Base-Backbone interact. energy: -0.849 local terms energy: -265.212632 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -64.639 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -627.464548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.464548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.464548 (E_RNA) where: Base-Base interactions energy: -389.989 where: short stacking energy: -183.239 Base-Backbone interact. energy: -0.592 local terms energy: -236.884005 where: bonds (distance) C4'-P energy: -58.282 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -509.404177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.404177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.404177 (E_RNA) where: Base-Base interactions energy: -294.993 where: short stacking energy: -145.236 Base-Backbone interact. energy: 0.593 local terms energy: -215.004192 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -48.805 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -495.327005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.327005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.327005 (E_RNA) where: Base-Base interactions energy: -294.423 where: short stacking energy: -138.007 Base-Backbone interact. energy: -1.163 local terms energy: -199.740896 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -22.424 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: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -380.818942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.818942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.818942 (E_RNA) where: Base-Base interactions energy: -221.378 where: short stacking energy: -108.597 Base-Backbone interact. energy: -0.948 local terms energy: -158.492842 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1046.132530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.132530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.132530 (E_RNA) where: Base-Base interactions energy: -717.214 where: short stacking energy: -316.869 Base-Backbone interact. energy: -2.443 local terms energy: -326.475565 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -48.590 tors. eta vs tors. theta energy: -86.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1023.382308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.382308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.382308 (E_RNA) where: Base-Base interactions energy: -726.821 where: short stacking energy: -288.463 Base-Backbone interact. energy: -2.725 local terms energy: -293.835937 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -64.436 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -88.822 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: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -996.460218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.460218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.460218 (E_RNA) where: Base-Base interactions energy: -676.491 where: short stacking energy: -297.156 Base-Backbone interact. energy: -1.331 local terms energy: -318.638603 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -67.519 flat angles P-C4'-P energy: -44.255 tors. eta vs tors. theta energy: -92.001 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: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -923.448744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.448744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.448744 (E_RNA) where: Base-Base interactions energy: -640.371 where: short stacking energy: -288.478 Base-Backbone interact. energy: -0.885 local terms energy: -282.192386 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -60.580 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -77.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -860.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.754794 (E_RNA) where: Base-Base interactions energy: -598.219 where: short stacking energy: -253.741 Base-Backbone interact. energy: -0.359 local terms energy: -262.176796 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -70.403 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -760.125606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.125606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.125606 (E_RNA) where: Base-Base interactions energy: -495.882 where: short stacking energy: -217.340 Base-Backbone interact. energy: -0.933 local terms energy: -263.310663 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -66.019 flat angles P-C4'-P energy: -42.249 tors. eta vs tors. theta energy: -56.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -588.673907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.673907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.673907 (E_RNA) where: Base-Base interactions energy: -363.358 where: short stacking energy: -175.406 Base-Backbone interact. energy: -1.080 local terms energy: -224.236512 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -487.609112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.609112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.609112 (E_RNA) where: Base-Base interactions energy: -283.376 where: short stacking energy: -152.881 Base-Backbone interact. energy: -2.110 local terms energy: -202.123860 where: bonds (distance) C4'-P energy: -53.772 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -414.245797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.245797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.245797 (E_RNA) where: Base-Base interactions energy: -235.176 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.770 local terms energy: -178.299472 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -380.653580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.653580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.653580 (E_RNA) where: Base-Base interactions energy: -211.325 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.263 local terms energy: -169.064989 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -30.176 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: 241 Temperature: 0.900000 Total energy: -1036.348918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.348918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.348918 (E_RNA) where: Base-Base interactions energy: -719.460 where: short stacking energy: -299.341 Base-Backbone interact. energy: -2.293 local terms energy: -314.596182 where: bonds (distance) C4'-P energy: -62.551 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -69.051 flat angles P-C4'-P energy: -45.784 tors. eta vs tors. theta energy: -83.875 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1015.021065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.021065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.021065 (E_RNA) where: Base-Base interactions energy: -711.873 where: short stacking energy: -292.484 Base-Backbone interact. energy: -3.507 local terms energy: -299.640466 where: bonds (distance) C4'-P energy: -63.192 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -62.656 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -88.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -991.470650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.470650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.470650 (E_RNA) where: Base-Base interactions energy: -685.551 where: short stacking energy: -303.627 Base-Backbone interact. energy: -1.837 local terms energy: -304.082412 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -87.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -876.536721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.536721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.536721 (E_RNA) where: Base-Base interactions energy: -596.161 where: short stacking energy: -262.303 Base-Backbone interact. energy: -0.791 local terms energy: -279.584523 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -45.664 tors. eta vs tors. theta energy: -62.342 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: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -835.825841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.825841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.825841 (E_RNA) where: Base-Base interactions energy: -566.103 where: short stacking energy: -237.774 Base-Backbone interact. energy: -2.250 local terms energy: -267.472995 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -65.901 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: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -737.899986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.899986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.899986 (E_RNA) where: Base-Base interactions energy: -490.859 where: short stacking energy: -216.847 Base-Backbone interact. energy: -0.328 local terms energy: -246.712977 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -51.668 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: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -575.944102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.944102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944102 (E_RNA) where: Base-Base interactions energy: -355.836 where: short stacking energy: -170.911 Base-Backbone interact. energy: 3.996 local terms energy: -224.104130 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -33.932 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: 241 Temperature: 1.250000 Total energy: -514.676010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.676010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.676010 (E_RNA) where: Base-Base interactions energy: -301.573 where: short stacking energy: -148.649 Base-Backbone interact. energy: 6.085 local terms energy: -219.187765 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -29.248 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -416.964735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.964735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.964735 (E_RNA) where: Base-Base interactions energy: -232.732 where: short stacking energy: -128.449 Base-Backbone interact. energy: -0.369 local terms energy: -183.863357 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -12.958 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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -388.177571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.177571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.177571 (E_RNA) where: Base-Base interactions energy: -220.575 where: short stacking energy: -118.537 Base-Backbone interact. energy: -1.831 local terms energy: -165.771770 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -26.210 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1049.905255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.905255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.905255 (E_RNA) where: Base-Base interactions energy: -729.376 where: short stacking energy: -300.161 Base-Backbone interact. energy: 1.694 local terms energy: -322.223612 where: bonds (distance) C4'-P energy: -57.093 bonds (distance) P-C4' energy: -71.086 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -90.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1038.603962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.603962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.603962 (E_RNA) where: Base-Base interactions energy: -718.587 where: short stacking energy: -294.151 Base-Backbone interact. energy: -5.331 local terms energy: -314.686422 where: bonds (distance) C4'-P energy: -67.471 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -80.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -992.408783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.408783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.408783 (E_RNA) where: Base-Base interactions energy: -676.899 where: short stacking energy: -310.444 Base-Backbone interact. energy: -1.712 local terms energy: -313.796983 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -69.987 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -89.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -903.551493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.551493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.551493 (E_RNA) where: Base-Base interactions energy: -628.557 where: short stacking energy: -268.479 Base-Backbone interact. energy: -1.795 local terms energy: -273.199843 where: bonds (distance) C4'-P energy: -57.100 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -65.844 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: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -754.847928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.847928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.847928 (E_RNA) where: Base-Base interactions energy: -495.112 where: short stacking energy: -236.782 Base-Backbone interact. energy: -3.451 local terms energy: -256.284846 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -56.783 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -773.911197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.911197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.911197 (E_RNA) where: Base-Base interactions energy: -508.847 where: short stacking energy: -226.356 Base-Backbone interact. energy: -0.598 local terms energy: -264.466077 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -571.565047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.565047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.565047 (E_RNA) where: Base-Base interactions energy: -355.560 where: short stacking energy: -176.780 Base-Backbone interact. energy: -0.826 local terms energy: -215.178577 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -28.389 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: 242 Temperature: 1.250000 Total energy: -527.234994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.234994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.234994 (E_RNA) where: Base-Base interactions energy: -315.363 where: short stacking energy: -153.584 Base-Backbone interact. energy: -2.918 local terms energy: -208.953939 where: bonds (distance) C4'-P energy: -59.234 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -432.715878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.715878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.715878 (E_RNA) where: Base-Base interactions energy: -269.452 where: short stacking energy: -142.869 Base-Backbone interact. energy: -0.597 local terms energy: -162.666397 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -11.536 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: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -415.530057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.530057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.530057 (E_RNA) where: Base-Base interactions energy: -223.495 where: short stacking energy: -121.010 Base-Backbone interact. energy: -0.671 local terms energy: -191.363733 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -34.320 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: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1049.403377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.403377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.403377 (E_RNA) where: Base-Base interactions energy: -720.355 where: short stacking energy: -299.741 Base-Backbone interact. energy: -0.391 local terms energy: -328.657728 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -49.552 tors. eta vs tors. theta energy: -92.912 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: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1018.709558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.709558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.709558 (E_RNA) where: Base-Base interactions energy: -714.633 where: short stacking energy: -284.454 Base-Backbone interact. energy: 0.676 local terms energy: -304.752361 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -82.770 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: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1009.405761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.405761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.405761 (E_RNA) where: Base-Base interactions energy: -687.402 where: short stacking energy: -307.937 Base-Backbone interact. energy: 0.663 local terms energy: -322.667266 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -69.319 flat angles P-C4'-P energy: -50.414 tors. eta vs tors. theta energy: -88.753 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: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -925.850553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.850553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.850553 (E_RNA) where: Base-Base interactions energy: -636.401 where: short stacking energy: -266.458 Base-Backbone interact. energy: -2.247 local terms energy: -287.202536 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -76.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -809.412551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.412551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.412551 (E_RNA) where: Base-Base interactions energy: -543.885 where: short stacking energy: -231.148 Base-Backbone interact. energy: -1.802 local terms energy: -263.725710 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -45.876 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -779.022268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.022268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.022268 (E_RNA) where: Base-Base interactions energy: -521.647 where: short stacking energy: -226.813 Base-Backbone interact. energy: -0.101 local terms energy: -257.274749 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -64.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -527.543983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.543983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.543983 (E_RNA) where: Base-Base interactions energy: -327.934 where: short stacking energy: -178.397 Base-Backbone interact. energy: 2.967 local terms energy: -202.577052 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -466.357056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.357056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.357056 (E_RNA) where: Base-Base interactions energy: -260.877 where: short stacking energy: -149.069 Base-Backbone interact. energy: -2.044 local terms energy: -203.436511 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -476.620808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.620808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.620808 (E_RNA) where: Base-Base interactions energy: -289.110 where: short stacking energy: -147.766 Base-Backbone interact. energy: -1.278 local terms energy: -186.232445 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -376.845924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.845924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.845924 (E_RNA) where: Base-Base interactions energy: -190.927 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.345 local terms energy: -185.573941 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -58.930 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1044.099370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.099370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.099370 (E_RNA) where: Base-Base interactions energy: -718.669 where: short stacking energy: -310.378 Base-Backbone interact. energy: -2.596 local terms energy: -322.834414 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -70.119 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -85.115 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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1016.511960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.511960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.511960 (E_RNA) where: Base-Base interactions energy: -695.899 where: short stacking energy: -299.452 Base-Backbone interact. energy: -2.333 local terms energy: -318.279727 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -61.713 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -48.686 tors. eta vs tors. theta energy: -84.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1018.280954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.280954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.280954 (E_RNA) where: Base-Base interactions energy: -693.194 where: short stacking energy: -328.833 Base-Backbone interact. energy: 0.361 local terms energy: -325.447194 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -64.593 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -47.128 tors. eta vs tors. theta energy: -96.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -907.518144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.518144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.518144 (E_RNA) where: Base-Base interactions energy: -623.500 where: short stacking energy: -273.472 Base-Backbone interact. energy: -0.958 local terms energy: -283.060476 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -46.271 tors. eta vs tors. theta energy: -74.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -784.725598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.725598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.725598 (E_RNA) where: Base-Base interactions energy: -523.395 where: short stacking energy: -252.762 Base-Backbone interact. energy: 3.400 local terms energy: -264.730566 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -807.327310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.327310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.327310 (E_RNA) where: Base-Base interactions energy: -549.649 where: short stacking energy: -231.287 Base-Backbone interact. energy: 4.352 local terms energy: -262.030593 where: bonds (distance) C4'-P energy: -57.154 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -515.527219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.527219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.527219 (E_RNA) where: Base-Base interactions energy: -286.296 where: short stacking energy: -142.485 Base-Backbone interact. energy: -1.205 local terms energy: -228.025702 where: bonds (distance) C4'-P energy: -57.095 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -445.558134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.558134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.558134 (E_RNA) where: Base-Base interactions energy: -246.502 where: short stacking energy: -121.168 Base-Backbone interact. energy: -0.939 local terms energy: -198.116831 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -468.777618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.777618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.777618 (E_RNA) where: Base-Base interactions energy: -272.104 where: short stacking energy: -126.840 Base-Backbone interact. energy: -0.942 local terms energy: -195.730988 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -394.540130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.540130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.540130 (E_RNA) where: Base-Base interactions energy: -213.828 where: short stacking energy: -112.955 Base-Backbone interact. energy: -2.367 local terms energy: -178.345617 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -11.591 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: 245 Temperature: 0.900000 Total energy: -1052.156241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.156241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.156241 (E_RNA) where: Base-Base interactions energy: -720.315 where: short stacking energy: -310.320 Base-Backbone interact. energy: -2.413 local terms energy: -329.427715 where: bonds (distance) C4'-P energy: -65.416 bonds (distance) P-C4' energy: -63.937 flat angles C4'-P-C4' energy: -71.722 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -82.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1044.648607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.648607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.648607 (E_RNA) where: Base-Base interactions energy: -715.917 where: short stacking energy: -327.619 Base-Backbone interact. energy: -0.670 local terms energy: -328.061908 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -50.649 tors. eta vs tors. theta energy: -96.117 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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1010.583223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.583223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.583223 (E_RNA) where: Base-Base interactions energy: -697.889 where: short stacking energy: -294.326 Base-Backbone interact. energy: -0.350 local terms energy: -312.343691 where: bonds (distance) C4'-P energy: -61.041 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -87.253 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: 245 Temperature: 1.050000 Total energy: -835.217803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.217803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.217803 (E_RNA) where: Base-Base interactions energy: -561.475 where: short stacking energy: -255.595 Base-Backbone interact. energy: 3.386 local terms energy: -277.128573 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -70.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -882.913184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.913184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.913184 (E_RNA) where: Base-Base interactions energy: -573.198 where: short stacking energy: -246.024 Base-Backbone interact. energy: -2.063 local terms energy: -307.651976 where: bonds (distance) C4'-P energy: -65.132 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -78.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -778.525595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.525595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.525595 (E_RNA) where: Base-Base interactions energy: -533.281 where: short stacking energy: -234.084 Base-Backbone interact. energy: -1.750 local terms energy: -243.494512 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -542.979343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.979343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.979343 (E_RNA) where: Base-Base interactions energy: -325.646 where: short stacking energy: -166.497 Base-Backbone interact. energy: 0.242 local terms energy: -217.575790 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -61.883 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -441.961221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.961221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.961221 (E_RNA) where: Base-Base interactions energy: -253.365 where: short stacking energy: -132.176 Base-Backbone interact. energy: -0.871 local terms energy: -187.725103 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -447.510365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.510365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.510365 (E_RNA) where: Base-Base interactions energy: -239.374 where: short stacking energy: -141.468 Base-Backbone interact. energy: -1.145 local terms energy: -206.990938 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -390.558524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.558524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.558524 (E_RNA) where: Base-Base interactions energy: -206.478 where: short stacking energy: -97.921 Base-Backbone interact. energy: -2.730 local terms energy: -181.349950 where: bonds (distance) C4'-P energy: -58.361 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1070.638105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.638105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.638105 (E_RNA) where: Base-Base interactions energy: -724.620 where: short stacking energy: -337.427 Base-Backbone interact. energy: 0.089 local terms energy: -346.106740 where: bonds (distance) C4'-P energy: -59.358 bonds (distance) P-C4' energy: -62.194 flat angles C4'-P-C4' energy: -71.472 flat angles P-C4'-P energy: -52.321 tors. eta vs tors. theta energy: -100.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1038.137602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.137602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.137602 (E_RNA) where: Base-Base interactions energy: -714.877 where: short stacking energy: -309.058 Base-Backbone interact. energy: -2.882 local terms energy: -320.377862 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -93.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1000.344625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.344625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.344625 (E_RNA) where: Base-Base interactions energy: -692.653 where: short stacking energy: -278.560 Base-Backbone interact. energy: -1.910 local terms energy: -305.781833 where: bonds (distance) C4'-P energy: -64.915 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -86.732 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: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -821.891128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.891128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.891128 (E_RNA) where: Base-Base interactions energy: -552.782 where: short stacking energy: -239.338 Base-Backbone interact. energy: -1.267 local terms energy: -267.841405 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -60.419 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: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -847.267055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.267055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.267055 (E_RNA) where: Base-Base interactions energy: -579.515 where: short stacking energy: -244.078 Base-Backbone interact. energy: 3.188 local terms energy: -270.940256 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -61.945 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -786.041616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.041616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.041616 (E_RNA) where: Base-Base interactions energy: -522.604 where: short stacking energy: -229.665 Base-Backbone interact. energy: -1.679 local terms energy: -261.758765 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -63.897 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -537.803927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.803927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.803927 (E_RNA) where: Base-Base interactions energy: -323.804 where: short stacking energy: -184.344 Base-Backbone interact. energy: -1.783 local terms energy: -212.216311 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -37.596 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -458.648940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.648940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.648940 (E_RNA) where: Base-Base interactions energy: -254.110 where: short stacking energy: -136.875 Base-Backbone interact. energy: 1.784 local terms energy: -206.322311 where: bonds (distance) C4'-P energy: -56.924 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -423.919103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.919103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.919103 (E_RNA) where: Base-Base interactions energy: -216.098 where: short stacking energy: -126.375 Base-Backbone interact. energy: -1.427 local terms energy: -206.394506 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -61.740 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -390.449083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.449083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.449083 (E_RNA) where: Base-Base interactions energy: -216.172 where: short stacking energy: -107.750 Base-Backbone interact. energy: -1.448 local terms energy: -172.829428 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -3.474 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: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1077.944863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.944863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.944863 (E_RNA) where: Base-Base interactions energy: -736.619 where: short stacking energy: -332.554 Base-Backbone interact. energy: -4.867 local terms energy: -336.459336 where: bonds (distance) C4'-P energy: -62.069 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -73.042 flat angles P-C4'-P energy: -47.106 tors. eta vs tors. theta energy: -95.869 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1021.778388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.778388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.778388 (E_RNA) where: Base-Base interactions energy: -710.516 where: short stacking energy: -297.483 Base-Backbone interact. energy: -1.104 local terms energy: -310.157719 where: bonds (distance) C4'-P energy: -64.107 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -66.406 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -86.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -989.204927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.204927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.204927 (E_RNA) where: Base-Base interactions energy: -685.881 where: short stacking energy: -287.487 Base-Backbone interact. energy: -1.294 local terms energy: -302.029543 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -65.331 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -81.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -944.810341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.810341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.810341 (E_RNA) where: Base-Base interactions energy: -653.294 where: short stacking energy: -291.150 Base-Backbone interact. energy: 1.539 local terms energy: -293.055918 where: bonds (distance) C4'-P energy: -54.935 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -84.738 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: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -786.214656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.214656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.214656 (E_RNA) where: Base-Base interactions energy: -538.079 where: short stacking energy: -215.440 Base-Backbone interact. energy: -2.422 local terms energy: -245.713531 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -781.622731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.622731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.622731 (E_RNA) where: Base-Base interactions energy: -512.627 where: short stacking energy: -216.168 Base-Backbone interact. energy: -2.286 local terms energy: -266.710104 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -62.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -565.681211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.681211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.681211 (E_RNA) where: Base-Base interactions energy: -342.556 where: short stacking energy: -153.963 Base-Backbone interact. energy: -1.087 local terms energy: -222.037743 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -461.564257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.564257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.564257 (E_RNA) where: Base-Base interactions energy: -255.238 where: short stacking energy: -125.677 Base-Backbone interact. energy: -1.782 local terms energy: -204.544052 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -450.632462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.632462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.632462 (E_RNA) where: Base-Base interactions energy: -249.200 where: short stacking energy: -109.021 Base-Backbone interact. energy: -1.539 local terms energy: -199.893230 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -13.786 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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -389.254524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.254524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.254524 (E_RNA) where: Base-Base interactions energy: -220.314 where: short stacking energy: -124.214 Base-Backbone interact. energy: -1.306 local terms energy: -167.634505 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -37.180 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: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1042.529171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.529171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.529171 (E_RNA) where: Base-Base interactions energy: -698.933 where: short stacking energy: -309.129 Base-Backbone interact. energy: -2.063 local terms energy: -341.533072 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -70.330 flat angles C4'-P-C4' energy: -69.181 flat angles P-C4'-P energy: -51.140 tors. eta vs tors. theta energy: -96.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1019.741848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.741848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.741848 (E_RNA) where: Base-Base interactions energy: -719.680 where: short stacking energy: -305.177 Base-Backbone interact. energy: 0.568 local terms energy: -300.630243 where: bonds (distance) C4'-P energy: -61.589 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -80.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -987.640467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.640467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.640467 (E_RNA) where: Base-Base interactions energy: -682.710 where: short stacking energy: -285.811 Base-Backbone interact. energy: -1.479 local terms energy: -303.451835 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -84.125 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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -925.696319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.696319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.696319 (E_RNA) where: Base-Base interactions energy: -643.211 where: short stacking energy: -272.105 Base-Backbone interact. energy: -2.954 local terms energy: -279.532006 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -60.738 flat angles P-C4'-P energy: -45.080 tors. eta vs tors. theta energy: -74.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -818.256837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.256837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.256837 (E_RNA) where: Base-Base interactions energy: -527.420 where: short stacking energy: -232.514 Base-Backbone interact. energy: -0.805 local terms energy: -290.031248 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -64.213 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -75.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -776.474023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.474023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.474023 (E_RNA) where: Base-Base interactions energy: -517.549 where: short stacking energy: -227.176 Base-Backbone interact. energy: 1.699 local terms energy: -260.623998 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -54.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -579.383669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.383669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.383669 (E_RNA) where: Base-Base interactions energy: -342.940 where: short stacking energy: -167.184 Base-Backbone interact. energy: 0.770 local terms energy: -237.214422 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -441.055526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.055526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.055526 (E_RNA) where: Base-Base interactions energy: -229.688 where: short stacking energy: -133.865 Base-Backbone interact. energy: -0.537 local terms energy: -210.830578 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -420.084430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.084430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.084430 (E_RNA) where: Base-Base interactions energy: -243.736 where: short stacking energy: -133.480 Base-Backbone interact. energy: -0.647 local terms energy: -175.701290 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -396.013661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.013661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.013661 (E_RNA) where: Base-Base interactions energy: -211.808 where: short stacking energy: -108.503 Base-Backbone interact. energy: -0.428 local terms energy: -183.778098 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -1.595 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: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1077.248860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.248860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.248860 (E_RNA) where: Base-Base interactions energy: -747.047 where: short stacking energy: -314.488 Base-Backbone interact. energy: -2.809 local terms energy: -327.392471 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -70.889 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -95.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1031.926854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.926854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.926854 (E_RNA) where: Base-Base interactions energy: -729.299 where: short stacking energy: -303.394 Base-Backbone interact. energy: 0.921 local terms energy: -303.548616 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -82.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -979.145170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.145170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.145170 (E_RNA) where: Base-Base interactions energy: -681.226 where: short stacking energy: -294.129 Base-Backbone interact. energy: -1.440 local terms energy: -296.479835 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -85.722 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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -942.332598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.332598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.332598 (E_RNA) where: Base-Base interactions energy: -647.281 where: short stacking energy: -276.952 Base-Backbone interact. energy: -2.059 local terms energy: -292.993120 where: bonds (distance) C4'-P energy: -62.485 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -48.548 tors. eta vs tors. theta energy: -69.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -807.645267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.645267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.645267 (E_RNA) where: Base-Base interactions energy: -550.070 where: short stacking energy: -242.769 Base-Backbone interact. energy: -1.349 local terms energy: -256.226734 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -717.106573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.106573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.106573 (E_RNA) where: Base-Base interactions energy: -480.201 where: short stacking energy: -211.237 Base-Backbone interact. energy: -0.043 local terms energy: -236.862944 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -58.870 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -54.965 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -550.266690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.266690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.266690 (E_RNA) where: Base-Base interactions energy: -333.799 where: short stacking energy: -165.359 Base-Backbone interact. energy: -3.032 local terms energy: -213.436184 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -453.899164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.899164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.899164 (E_RNA) where: Base-Base interactions energy: -252.929 where: short stacking energy: -141.926 Base-Backbone interact. energy: -0.588 local terms energy: -200.382081 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -433.402914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.402914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.402914 (E_RNA) where: Base-Base interactions energy: -250.775 where: short stacking energy: -122.524 Base-Backbone interact. energy: 3.811 local terms energy: -186.439409 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -416.706970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.706970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.706970 (E_RNA) where: Base-Base interactions energy: -233.730 where: short stacking energy: -115.654 Base-Backbone interact. energy: -0.246 local terms energy: -182.731674 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -21.777 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: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1079.313437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.313437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.313437 (E_RNA) where: Base-Base interactions energy: -738.239 where: short stacking energy: -323.807 Base-Backbone interact. energy: -1.794 local terms energy: -339.280735 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -66.440 flat angles C4'-P-C4' energy: -68.482 flat angles P-C4'-P energy: -48.234 tors. eta vs tors. theta energy: -95.727 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: 250 Temperature: 0.950000 Total energy: -1034.538519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.538519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.538519 (E_RNA) where: Base-Base interactions energy: -715.689 where: short stacking energy: -306.096 Base-Backbone interact. energy: 0.083 local terms energy: -318.932559 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -57.335 flat angles C4'-P-C4' energy: -69.875 flat angles P-C4'-P energy: -52.372 tors. eta vs tors. theta energy: -88.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -983.417817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.417817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.417817 (E_RNA) where: Base-Base interactions energy: -682.985 where: short stacking energy: -293.474 Base-Backbone interact. energy: -2.395 local terms energy: -298.037854 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -83.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -938.623581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.623581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.623581 (E_RNA) where: Base-Base interactions energy: -650.868 where: short stacking energy: -283.422 Base-Backbone interact. energy: -1.621 local terms energy: -286.135259 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -75.460 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: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -806.224656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.224656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.224656 (E_RNA) where: Base-Base interactions energy: -552.177 where: short stacking energy: -226.432 Base-Backbone interact. energy: -1.135 local terms energy: -252.912028 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -55.601 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: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -741.864891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.864891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.864891 (E_RNA) where: Base-Base interactions energy: -495.278 where: short stacking energy: -218.680 Base-Backbone interact. energy: -0.541 local terms energy: -246.045552 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -67.349 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -41.881 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: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -541.268236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.268236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.268236 (E_RNA) where: Base-Base interactions energy: -317.183 where: short stacking energy: -166.872 Base-Backbone interact. energy: 8.996 local terms energy: -233.081457 where: bonds (distance) C4'-P energy: -59.295 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -455.646576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.646576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.646576 (E_RNA) where: Base-Base interactions energy: -239.731 where: short stacking energy: -131.011 Base-Backbone interact. energy: -0.574 local terms energy: -215.342369 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -417.910030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.910030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.910030 (E_RNA) where: Base-Base interactions energy: -234.381 where: short stacking energy: -121.076 Base-Backbone interact. energy: -0.244 local terms energy: -183.284276 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -58.857 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -410.632120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.632120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.632120 (E_RNA) where: Base-Base interactions energy: -249.035 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.119 local terms energy: -161.478190 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1069.989545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.989545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.989545 (E_RNA) where: Base-Base interactions energy: -738.483 where: short stacking energy: -324.624 Base-Backbone interact. energy: -4.129 local terms energy: -327.376850 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -96.484 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1044.397115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.397115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.397115 (E_RNA) where: Base-Base interactions energy: -722.637 where: short stacking energy: -315.860 Base-Backbone interact. energy: -4.013 local terms energy: -317.746507 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -68.997 flat angles P-C4'-P energy: -50.219 tors. eta vs tors. theta energy: -82.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1002.724253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.724253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.724253 (E_RNA) where: Base-Base interactions energy: -697.450 where: short stacking energy: -298.587 Base-Backbone interact. energy: -2.551 local terms energy: -302.723755 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -89.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -932.980692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.980692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.980692 (E_RNA) where: Base-Base interactions energy: -639.564 where: short stacking energy: -256.210 Base-Backbone interact. energy: -1.875 local terms energy: -291.541112 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -67.125 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -79.084 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: 251 Temperature: 1.100000 Total energy: -801.617875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.617875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.617875 (E_RNA) where: Base-Base interactions energy: -540.084 where: short stacking energy: -231.879 Base-Backbone interact. energy: -2.095 local terms energy: -259.439589 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -59.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -777.286558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.286558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.286558 (E_RNA) where: Base-Base interactions energy: -522.691 where: short stacking energy: -227.772 Base-Backbone interact. energy: -1.587 local terms energy: -253.007692 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -62.908 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: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -539.794296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.794296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.794296 (E_RNA) where: Base-Base interactions energy: -327.369 where: short stacking energy: -179.493 Base-Backbone interact. energy: -1.032 local terms energy: -211.393322 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -30.772 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: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -445.789068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.789068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.789068 (E_RNA) where: Base-Base interactions energy: -274.015 where: short stacking energy: -144.634 Base-Backbone interact. energy: -1.140 local terms energy: -170.633983 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -23.579 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: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -442.349758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.349758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.349758 (E_RNA) where: Base-Base interactions energy: -233.759 where: short stacking energy: -122.623 Base-Backbone interact. energy: -0.019 local terms energy: -208.572124 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -14.176 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: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -471.741890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.741890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.741890 (E_RNA) where: Base-Base interactions energy: -275.280 where: short stacking energy: -133.363 Base-Backbone interact. energy: -0.821 local terms energy: -195.640910 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1076.803022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.803022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.803022 (E_RNA) where: Base-Base interactions energy: -737.738 where: short stacking energy: -332.669 Base-Backbone interact. energy: -2.296 local terms energy: -336.769053 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -60.762 flat angles C4'-P-C4' energy: -71.168 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -94.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1017.051805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.051805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.051805 (E_RNA) where: Base-Base interactions energy: -711.378 where: short stacking energy: -301.583 Base-Backbone interact. energy: -3.275 local terms energy: -302.399132 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -69.257 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -83.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -990.905651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.905651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.905651 (E_RNA) where: Base-Base interactions energy: -701.629 where: short stacking energy: -299.825 Base-Backbone interact. energy: -4.068 local terms energy: -285.209150 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -82.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -926.487420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.487420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.487420 (E_RNA) where: Base-Base interactions energy: -652.768 where: short stacking energy: -286.431 Base-Backbone interact. energy: -2.238 local terms energy: -271.481738 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -74.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -795.685355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.685355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.685355 (E_RNA) where: Base-Base interactions energy: -526.366 where: short stacking energy: -251.124 Base-Backbone interact. energy: -0.515 local terms energy: -268.804433 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -73.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -756.629148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.629148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.629148 (E_RNA) where: Base-Base interactions energy: -505.289 where: short stacking energy: -204.733 Base-Backbone interact. energy: -2.353 local terms energy: -248.987030 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -50.140 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: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -526.663663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.663663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.663663 (E_RNA) where: Base-Base interactions energy: -317.976 where: short stacking energy: -142.910 Base-Backbone interact. energy: 0.879 local terms energy: -209.566361 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -517.055240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.055240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.055240 (E_RNA) where: Base-Base interactions energy: -316.093 where: short stacking energy: -152.092 Base-Backbone interact. energy: 0.425 local terms energy: -201.387634 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -547.527597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.527597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.527597 (E_RNA) where: Base-Base interactions energy: -326.887 where: short stacking energy: -145.875 Base-Backbone interact. energy: -2.264 local terms energy: -218.376721 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -395.674752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.674752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.674752 (E_RNA) where: Base-Base interactions energy: -218.925 where: short stacking energy: -125.622 Base-Backbone interact. energy: 6.662 local terms energy: -183.412274 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1064.927191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.927191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.927191 (E_RNA) where: Base-Base interactions energy: -739.349 where: short stacking energy: -318.032 Base-Backbone interact. energy: -0.427 local terms energy: -325.150939 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -60.847 flat angles C4'-P-C4' energy: -69.830 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -94.443 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1019.022022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.022022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.022022 (E_RNA) where: Base-Base interactions energy: -709.446 where: short stacking energy: -291.596 Base-Backbone interact. energy: -0.094 local terms energy: -309.481826 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -84.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1004.564399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.564399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.564399 (E_RNA) where: Base-Base interactions energy: -686.444 where: short stacking energy: -295.106 Base-Backbone interact. energy: -1.538 local terms energy: -316.582678 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -88.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -923.449949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.449949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.449949 (E_RNA) where: Base-Base interactions energy: -632.502 where: short stacking energy: -275.356 Base-Backbone interact. energy: -2.576 local terms energy: -288.372326 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -72.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -811.600235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.600235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.600235 (E_RNA) where: Base-Base interactions energy: -542.497 where: short stacking energy: -238.697 Base-Backbone interact. energy: -1.823 local terms energy: -267.280048 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -53.522 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: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -754.321150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.321150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.321150 (E_RNA) where: Base-Base interactions energy: -508.742 where: short stacking energy: -210.145 Base-Backbone interact. energy: -0.920 local terms energy: -244.658869 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -565.400233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.400233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.400233 (E_RNA) where: Base-Base interactions energy: -331.068 where: short stacking energy: -169.181 Base-Backbone interact. energy: -1.208 local terms energy: -233.124682 where: bonds (distance) C4'-P energy: -62.268 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -626.399987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.399987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.399987 (E_RNA) where: Base-Base interactions energy: -399.400 where: short stacking energy: -187.253 Base-Backbone interact. energy: -1.041 local terms energy: -225.958955 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -508.754566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.754566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.754566 (E_RNA) where: Base-Base interactions energy: -298.311 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.734 local terms energy: -209.709975 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -18.387 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -409.276810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.276810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.276810 (E_RNA) where: Base-Base interactions energy: -218.416 where: short stacking energy: -118.180 Base-Backbone interact. energy: 1.150 local terms energy: -192.011356 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1063.635936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.635936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.635936 (E_RNA) where: Base-Base interactions energy: -731.215 where: short stacking energy: -315.182 Base-Backbone interact. energy: -4.117 local terms energy: -328.303137 where: bonds (distance) C4'-P energy: -61.971 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -71.248 flat angles P-C4'-P energy: -49.001 tors. eta vs tors. theta energy: -88.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1020.864549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.864549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.864549 (E_RNA) where: Base-Base interactions energy: -711.171 where: short stacking energy: -276.410 Base-Backbone interact. energy: -0.682 local terms energy: -309.011279 where: bonds (distance) C4'-P energy: -60.862 bonds (distance) P-C4' energy: -64.593 flat angles C4'-P-C4' energy: -68.512 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1002.146012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.146012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.146012 (E_RNA) where: Base-Base interactions energy: -689.741 where: short stacking energy: -273.123 Base-Backbone interact. energy: -2.180 local terms energy: -310.224688 where: bonds (distance) C4'-P energy: -63.406 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -81.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -916.848240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.848240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.848240 (E_RNA) where: Base-Base interactions energy: -637.341 where: short stacking energy: -260.983 Base-Backbone interact. energy: -0.865 local terms energy: -278.642133 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -61.241 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -815.195243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.195243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.195243 (E_RNA) where: Base-Base interactions energy: -553.022 where: short stacking energy: -244.208 Base-Backbone interact. energy: 1.673 local terms energy: -263.846856 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -54.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -732.274206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.274206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.274206 (E_RNA) where: Base-Base interactions energy: -483.137 where: short stacking energy: -212.044 Base-Backbone interact. energy: -1.491 local terms energy: -247.645392 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -644.525346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.525346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.525346 (E_RNA) where: Base-Base interactions energy: -401.868 where: short stacking energy: -187.687 Base-Backbone interact. energy: -1.348 local terms energy: -241.309585 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -41.869 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: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -520.243243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.243243 (E_RNA) where: Base-Base interactions energy: -316.382 where: short stacking energy: -154.808 Base-Backbone interact. energy: -1.535 local terms energy: -202.326085 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -501.846901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.846901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.846901 (E_RNA) where: Base-Base interactions energy: -302.454 where: short stacking energy: -143.713 Base-Backbone interact. energy: -0.180 local terms energy: -199.212278 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -424.661439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.661439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.661439 (E_RNA) where: Base-Base interactions energy: -263.578 where: short stacking energy: -117.274 Base-Backbone interact. energy: 3.853 local terms energy: -164.936104 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1068.848413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.848413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.848413 (E_RNA) where: Base-Base interactions energy: -740.365 where: short stacking energy: -325.373 Base-Backbone interact. energy: -4.445 local terms energy: -324.038922 where: bonds (distance) C4'-P energy: -60.892 bonds (distance) P-C4' energy: -60.628 flat angles C4'-P-C4' energy: -66.803 flat angles P-C4'-P energy: -44.637 tors. eta vs tors. theta energy: -91.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1000.248848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.248848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.248848 (E_RNA) where: Base-Base interactions energy: -685.270 where: short stacking energy: -290.244 Base-Backbone interact. energy: -0.086 local terms energy: -314.893126 where: bonds (distance) C4'-P energy: -58.867 bonds (distance) P-C4' energy: -64.317 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -91.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1009.597248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.597248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.597248 (E_RNA) where: Base-Base interactions energy: -700.807 where: short stacking energy: -287.098 Base-Backbone interact. energy: -2.131 local terms energy: -306.659106 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -67.620 flat angles P-C4'-P energy: -48.648 tors. eta vs tors. theta energy: -73.290 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -921.642729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.642729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.642729 (E_RNA) where: Base-Base interactions energy: -650.342 where: short stacking energy: -268.772 Base-Backbone interact. energy: -1.798 local terms energy: -269.501994 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -70.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -782.362827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.362827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.362827 (E_RNA) where: Base-Base interactions energy: -526.796 where: short stacking energy: -217.142 Base-Backbone interact. energy: -1.191 local terms energy: -254.375367 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -66.626 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -748.869653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.869653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.869653 (E_RNA) where: Base-Base interactions energy: -474.786 where: short stacking energy: -207.788 Base-Backbone interact. energy: -1.896 local terms energy: -272.187325 where: bonds (distance) C4'-P energy: -61.127 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -45.339 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: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -618.811580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.811580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.811580 (E_RNA) where: Base-Base interactions energy: -393.104 where: short stacking energy: -198.749 Base-Backbone interact. energy: -1.309 local terms energy: -224.399017 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -53.037 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -497.741128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.741128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.741128 (E_RNA) where: Base-Base interactions energy: -278.328 where: short stacking energy: -126.973 Base-Backbone interact. energy: -0.738 local terms energy: -218.675309 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -66.106 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -524.660007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.660007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.660007 (E_RNA) where: Base-Base interactions energy: -315.980 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.787 local terms energy: -207.892888 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -470.171152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.171152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.171152 (E_RNA) where: Base-Base interactions energy: -289.956 where: short stacking energy: -137.483 Base-Backbone interact. energy: 0.179 local terms energy: -180.394474 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -16.638 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: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1063.372149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.372149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.372149 (E_RNA) where: Base-Base interactions energy: -722.511 where: short stacking energy: -319.177 Base-Backbone interact. energy: -3.417 local terms energy: -337.444825 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -64.221 flat angles C4'-P-C4' energy: -68.348 flat angles P-C4'-P energy: -55.512 tors. eta vs tors. theta energy: -88.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1029.053048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.053048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.053048 (E_RNA) where: Base-Base interactions energy: -705.059 where: short stacking energy: -297.596 Base-Backbone interact. energy: -0.929 local terms energy: -323.065053 where: bonds (distance) C4'-P energy: -61.659 bonds (distance) P-C4' energy: -64.776 flat angles C4'-P-C4' energy: -67.886 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -83.902 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: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1003.991291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.991291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.991291 (E_RNA) where: Base-Base interactions energy: -687.709 where: short stacking energy: -291.175 Base-Backbone interact. energy: -2.516 local terms energy: -313.766220 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -64.979 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -84.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -909.611936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.611936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.611936 (E_RNA) where: Base-Base interactions energy: -620.711 where: short stacking energy: -257.580 Base-Backbone interact. energy: -0.009 local terms energy: -288.891536 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -841.479346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.479346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.479346 (E_RNA) where: Base-Base interactions energy: -587.112 where: short stacking energy: -250.923 Base-Backbone interact. energy: -0.842 local terms energy: -253.524989 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -743.557830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.557830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.557830 (E_RNA) where: Base-Base interactions energy: -497.072 where: short stacking energy: -220.050 Base-Backbone interact. energy: -1.194 local terms energy: -245.292039 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -54.653 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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -627.111160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.111160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.111160 (E_RNA) where: Base-Base interactions energy: -397.573 where: short stacking energy: -195.992 Base-Backbone interact. energy: 1.917 local terms energy: -231.454788 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -521.283217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.283217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.283217 (E_RNA) where: Base-Base interactions energy: -297.210 where: short stacking energy: -147.083 Base-Backbone interact. energy: 0.886 local terms energy: -224.958368 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -502.141774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.141774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.141774 (E_RNA) where: Base-Base interactions energy: -303.884 where: short stacking energy: -128.760 Base-Backbone interact. energy: -2.045 local terms energy: -196.212622 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -459.109574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.109574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.109574 (E_RNA) where: Base-Base interactions energy: -275.056 where: short stacking energy: -110.385 Base-Backbone interact. energy: -2.593 local terms energy: -181.461036 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1041.397594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.397594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.397594 (E_RNA) where: Base-Base interactions energy: -718.621 where: short stacking energy: -321.522 Base-Backbone interact. energy: -1.045 local terms energy: -321.731645 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -60.217 flat angles C4'-P-C4' energy: -67.770 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -94.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1023.460583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.460583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.460583 (E_RNA) where: Base-Base interactions energy: -708.630 where: short stacking energy: -299.783 Base-Backbone interact. energy: -0.857 local terms energy: -313.973193 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -61.854 flat angles C4'-P-C4' energy: -73.054 flat angles P-C4'-P energy: -44.012 tors. eta vs tors. theta energy: -84.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1006.292276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.292276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.292276 (E_RNA) where: Base-Base interactions energy: -685.754 where: short stacking energy: -286.805 Base-Backbone interact. energy: -3.610 local terms energy: -316.928848 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -69.100 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -85.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -918.317324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.317324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.317324 (E_RNA) where: Base-Base interactions energy: -631.143 where: short stacking energy: -267.057 Base-Backbone interact. energy: -1.587 local terms energy: -285.587205 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -61.725 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -74.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -796.589294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.589294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.589294 (E_RNA) where: Base-Base interactions energy: -529.213 where: short stacking energy: -220.755 Base-Backbone interact. energy: -2.296 local terms energy: -265.080822 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -734.478793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.478793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.478793 (E_RNA) where: Base-Base interactions energy: -477.336 where: short stacking energy: -203.927 Base-Backbone interact. energy: -1.809 local terms energy: -255.333732 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -62.089 flat angles C4'-P-C4' energy: -64.208 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -53.150 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: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -641.219842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.219842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.219842 (E_RNA) where: Base-Base interactions energy: -416.184 where: short stacking energy: -185.976 Base-Backbone interact. energy: -0.073 local terms energy: -224.962773 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -37.911 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -495.701061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.701061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.701061 (E_RNA) where: Base-Base interactions energy: -303.892 where: short stacking energy: -146.386 Base-Backbone interact. energy: 2.587 local terms energy: -194.396745 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -492.370274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.370274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.370274 (E_RNA) where: Base-Base interactions energy: -288.805 where: short stacking energy: -151.387 Base-Backbone interact. energy: -1.570 local terms energy: -201.995342 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -30.416 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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -489.600859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.600859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.600859 (E_RNA) where: Base-Base interactions energy: -296.582 where: short stacking energy: -136.032 Base-Backbone interact. energy: -1.135 local terms energy: -191.884042 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -57.430 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1061.879262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.879262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.879262 (E_RNA) where: Base-Base interactions energy: -711.519 where: short stacking energy: -320.190 Base-Backbone interact. energy: -3.261 local terms energy: -347.099917 where: bonds (distance) C4'-P energy: -66.948 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -91.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1016.404211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.404211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.404211 (E_RNA) where: Base-Base interactions energy: -700.835 where: short stacking energy: -303.056 Base-Backbone interact. energy: -1.463 local terms energy: -314.106868 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -74.216 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -84.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1007.051109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.051109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.051109 (E_RNA) where: Base-Base interactions energy: -698.756 where: short stacking energy: -281.037 Base-Backbone interact. energy: -2.215 local terms energy: -306.079332 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -63.037 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -48.481 tors. eta vs tors. theta energy: -81.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -927.016833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.016833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.016833 (E_RNA) where: Base-Base interactions energy: -610.414 where: short stacking energy: -258.903 Base-Backbone interact. energy: -0.387 local terms energy: -316.216391 where: bonds (distance) C4'-P energy: -61.702 bonds (distance) P-C4' energy: -64.361 flat angles C4'-P-C4' energy: -70.736 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -70.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -807.765105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.765105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.765105 (E_RNA) where: Base-Base interactions energy: -554.151 where: short stacking energy: -228.526 Base-Backbone interact. energy: 0.614 local terms energy: -254.227794 where: bonds (distance) C4'-P energy: -57.102 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -61.548 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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -733.620869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.620869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.620869 (E_RNA) where: Base-Base interactions energy: -475.077 where: short stacking energy: -210.858 Base-Backbone interact. energy: 6.285 local terms energy: -264.829399 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -59.654 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -51.591 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -629.497058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.497058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.497058 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -184.492 Base-Backbone interact. energy: -1.224 local terms energy: -234.824375 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -549.886519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.886519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.886519 (E_RNA) where: Base-Base interactions energy: -347.912 where: short stacking energy: -173.234 Base-Backbone interact. energy: -2.060 local terms energy: -199.913673 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -13.614 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: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -480.483072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.483072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.483072 (E_RNA) where: Base-Base interactions energy: -285.727 where: short stacking energy: -139.769 Base-Backbone interact. energy: 9.044 local terms energy: -203.800416 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -26.979 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: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -400.236026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.236026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.236026 (E_RNA) where: Base-Base interactions energy: -219.320 where: short stacking energy: -141.868 Base-Backbone interact. energy: -2.927 local terms energy: -177.988822 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -14.274 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: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1068.479738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.479738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.479738 (E_RNA) where: Base-Base interactions energy: -729.117 where: short stacking energy: -313.183 Base-Backbone interact. energy: -4.716 local terms energy: -334.647149 where: bonds (distance) C4'-P energy: -64.443 bonds (distance) P-C4' energy: -65.234 flat angles C4'-P-C4' energy: -62.192 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -96.545 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: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1014.166590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.166590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.166590 (E_RNA) where: Base-Base interactions energy: -703.346 where: short stacking energy: -290.592 Base-Backbone interact. energy: -2.089 local terms energy: -308.731905 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -79.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1017.493758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.493758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.493758 (E_RNA) where: Base-Base interactions energy: -709.105 where: short stacking energy: -290.741 Base-Backbone interact. energy: -1.857 local terms energy: -306.531623 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -71.031 flat angles P-C4'-P energy: -47.493 tors. eta vs tors. theta energy: -76.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -896.840058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.840058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.840058 (E_RNA) where: Base-Base interactions energy: -607.172 where: short stacking energy: -246.855 Base-Backbone interact. energy: 1.647 local terms energy: -291.315400 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -73.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -789.854370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.854370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.854370 (E_RNA) where: Base-Base interactions energy: -525.677 where: short stacking energy: -224.742 Base-Backbone interact. energy: -1.438 local terms energy: -262.738539 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -66.501 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -55.321 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -708.129715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.129715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.129715 (E_RNA) where: Base-Base interactions energy: -481.526 where: short stacking energy: -200.913 Base-Backbone interact. energy: -0.586 local terms energy: -226.018173 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -631.628491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.628491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.628491 (E_RNA) where: Base-Base interactions energy: -378.641 where: short stacking energy: -159.955 Base-Backbone interact. energy: -3.683 local terms energy: -249.304532 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -66.110 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -40.239 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: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -513.885078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.885078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.885078 (E_RNA) where: Base-Base interactions energy: -309.966 where: short stacking energy: -155.458 Base-Backbone interact. energy: -1.996 local terms energy: -201.923342 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -509.011938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.011938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.011938 (E_RNA) where: Base-Base interactions energy: -325.833 where: short stacking energy: -166.538 Base-Backbone interact. energy: -2.066 local terms energy: -181.112867 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -349.464105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.464105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.464105 (E_RNA) where: Base-Base interactions energy: -187.196 where: short stacking energy: -108.651 Base-Backbone interact. energy: -2.217 local terms energy: -160.051324 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1073.400766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.400766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.400766 (E_RNA) where: Base-Base interactions energy: -752.376 where: short stacking energy: -335.785 Base-Backbone interact. energy: 0.788 local terms energy: -321.812559 where: bonds (distance) C4'-P energy: -55.794 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -67.269 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -99.627 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: 260 Temperature: 0.950000 Total energy: -1018.905330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.905330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.905330 (E_RNA) where: Base-Base interactions energy: -692.038 where: short stacking energy: -283.154 Base-Backbone interact. energy: -2.861 local terms energy: -324.006357 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -67.024 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -47.369 tors. eta vs tors. theta energy: -84.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1012.887664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.887664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.887664 (E_RNA) where: Base-Base interactions energy: -692.887 where: short stacking energy: -296.378 Base-Backbone interact. energy: -1.257 local terms energy: -318.743787 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -61.651 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -46.605 tors. eta vs tors. theta energy: -87.322 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -908.917895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.917895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.917895 (E_RNA) where: Base-Base interactions energy: -620.628 where: short stacking energy: -262.968 Base-Backbone interact. energy: -1.228 local terms energy: -287.061978 where: bonds (distance) C4'-P energy: -64.201 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -69.912 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -821.105908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.105908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.105908 (E_RNA) where: Base-Base interactions energy: -561.784 where: short stacking energy: -221.151 Base-Backbone interact. energy: -2.012 local terms energy: -257.309819 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -59.207 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: 260 Temperature: 1.150000 Total energy: -684.430492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.430492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.430492 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -210.589 Base-Backbone interact. energy: 0.624 local terms energy: -245.188910 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -43.921 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: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -637.808474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.808474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.808474 (E_RNA) where: Base-Base interactions energy: -399.375 where: short stacking energy: -175.793 Base-Backbone interact. energy: 0.850 local terms energy: -239.282955 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -47.230 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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -574.821716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.821716 (E_RNA) where: Base-Base interactions energy: -344.077 where: short stacking energy: -177.109 Base-Backbone interact. energy: -0.128 local terms energy: -230.616245 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -515.353300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.353300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.353300 (E_RNA) where: Base-Base interactions energy: -319.991 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.372 local terms energy: -194.991015 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -31.539 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -296.340342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.340342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.340342 (E_RNA) where: Base-Base interactions energy: -129.437 where: short stacking energy: -78.159 Base-Backbone interact. energy: 3.866 local terms energy: -170.769739 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1078.458689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.458689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.458689 (E_RNA) where: Base-Base interactions energy: -748.864 where: short stacking energy: -324.203 Base-Backbone interact. energy: -1.268 local terms energy: -328.326660 where: bonds (distance) C4'-P energy: -58.138 bonds (distance) P-C4' energy: -60.638 flat angles C4'-P-C4' energy: -72.435 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -95.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1010.127349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.127349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.127349 (E_RNA) where: Base-Base interactions energy: -702.728 where: short stacking energy: -302.869 Base-Backbone interact. energy: -1.718 local terms energy: -305.681761 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -63.785 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -79.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1015.476917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.476917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.476917 (E_RNA) where: Base-Base interactions energy: -700.108 where: short stacking energy: -282.034 Base-Backbone interact. energy: -1.879 local terms energy: -313.490598 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -76.404 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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -907.802403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.802403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.802403 (E_RNA) where: Base-Base interactions energy: -636.772 where: short stacking energy: -266.680 Base-Backbone interact. energy: 0.470 local terms energy: -271.499978 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -58.273 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -64.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -818.553380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.553380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.553380 (E_RNA) where: Base-Base interactions energy: -541.262 where: short stacking energy: -238.657 Base-Backbone interact. energy: 1.239 local terms energy: -278.529951 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -65.421 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -684.732240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.732240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.732240 (E_RNA) where: Base-Base interactions energy: -454.965 where: short stacking energy: -203.244 Base-Backbone interact. energy: 0.283 local terms energy: -230.050813 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -37.149 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: 261 Temperature: 1.200000 Total energy: -632.963510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.963510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.963510 (E_RNA) where: Base-Base interactions energy: -409.394 where: short stacking energy: -182.617 Base-Backbone interact. energy: 1.025 local terms energy: -224.595257 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -37.701 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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -549.399679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.399679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.399679 (E_RNA) where: Base-Base interactions energy: -352.732 where: short stacking energy: -176.715 Base-Backbone interact. energy: 3.355 local terms energy: -200.022439 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -512.300575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.300575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.300575 (E_RNA) where: Base-Base interactions energy: -311.469 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.492 local terms energy: -200.339584 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -270.132281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.132281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.132281 (E_RNA) where: Base-Base interactions energy: -124.154 where: short stacking energy: -83.551 Base-Backbone interact. energy: -0.746 local terms energy: -145.232256 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: 14.959 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1066.296122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.296122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.296122 (E_RNA) where: Base-Base interactions energy: -732.064 where: short stacking energy: -318.370 Base-Backbone interact. energy: -0.710 local terms energy: -333.521442 where: bonds (distance) C4'-P energy: -57.455 bonds (distance) P-C4' energy: -65.029 flat angles C4'-P-C4' energy: -68.870 flat angles P-C4'-P energy: -47.149 tors. eta vs tors. theta energy: -95.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1029.673507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.673507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.673507 (E_RNA) where: Base-Base interactions energy: -712.156 where: short stacking energy: -291.595 Base-Backbone interact. energy: -0.979 local terms energy: -316.537764 where: bonds (distance) C4'-P energy: -65.265 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -66.522 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -87.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1015.649939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.649939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.649939 (E_RNA) where: Base-Base interactions energy: -705.048 where: short stacking energy: -290.034 Base-Backbone interact. energy: -1.833 local terms energy: -308.768270 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -48.868 tors. eta vs tors. theta energy: -74.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -905.369963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.369963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.369963 (E_RNA) where: Base-Base interactions energy: -627.339 where: short stacking energy: -244.718 Base-Backbone interact. energy: -1.559 local terms energy: -276.472013 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -68.983 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -69.010 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: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -807.421096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.421096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.421096 (E_RNA) where: Base-Base interactions energy: -540.160 where: short stacking energy: -232.405 Base-Backbone interact. energy: -1.999 local terms energy: -265.261996 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -61.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -638.183975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.183975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.183975 (E_RNA) where: Base-Base interactions energy: -399.857 where: short stacking energy: -174.789 Base-Backbone interact. energy: -2.505 local terms energy: -235.821619 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -63.516 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -641.913120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.913120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.913120 (E_RNA) where: Base-Base interactions energy: -397.864 where: short stacking energy: -180.333 Base-Backbone interact. energy: 1.638 local terms energy: -245.687679 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -34.843 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: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -513.008434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.008434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.008434 (E_RNA) where: Base-Base interactions energy: -306.261 where: short stacking energy: -151.257 Base-Backbone interact. energy: 2.084 local terms energy: -208.831243 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -497.692620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.692620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.692620 (E_RNA) where: Base-Base interactions energy: -299.581 where: short stacking energy: -139.370 Base-Backbone interact. energy: -1.519 local terms energy: -196.592227 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -269.443400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.443400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.443400 (E_RNA) where: Base-Base interactions energy: -101.886 where: short stacking energy: -78.312 Base-Backbone interact. energy: -0.711 local terms energy: -166.846510 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -3.700 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: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1066.427925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.427925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.427925 (E_RNA) where: Base-Base interactions energy: -739.660 where: short stacking energy: -330.131 Base-Backbone interact. energy: -1.924 local terms energy: -324.843780 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -69.833 flat angles P-C4'-P energy: -48.479 tors. eta vs tors. theta energy: -87.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1035.513141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.513141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.513141 (E_RNA) where: Base-Base interactions energy: -721.383 where: short stacking energy: -310.724 Base-Backbone interact. energy: -2.627 local terms energy: -311.502334 where: bonds (distance) C4'-P energy: -56.452 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -69.182 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -88.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -997.505994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.505994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.505994 (E_RNA) where: Base-Base interactions energy: -696.980 where: short stacking energy: -300.672 Base-Backbone interact. energy: -2.065 local terms energy: -298.461102 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -59.946 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -78.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -947.808340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.808340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.808340 (E_RNA) where: Base-Base interactions energy: -646.708 where: short stacking energy: -290.592 Base-Backbone interact. energy: -3.714 local terms energy: -297.386383 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -64.757 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -78.872 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -800.823189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.823189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.823189 (E_RNA) where: Base-Base interactions energy: -543.276 where: short stacking energy: -234.211 Base-Backbone interact. energy: -2.963 local terms energy: -254.583876 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -60.582 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: 263 Temperature: 1.150000 Total energy: -614.684129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.684129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.684129 (E_RNA) where: Base-Base interactions energy: -362.960 where: short stacking energy: -161.511 Base-Backbone interact. energy: -1.951 local terms energy: -249.773746 where: bonds (distance) C4'-P energy: -60.465 bonds (distance) P-C4' energy: -65.496 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -641.732473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.732473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.732473 (E_RNA) where: Base-Base interactions energy: -388.775 where: short stacking energy: -187.313 Base-Backbone interact. energy: -1.283 local terms energy: -251.674666 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -65.163 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -42.587 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: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -504.236926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.236926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.236926 (E_RNA) where: Base-Base interactions energy: -319.227 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.851 local terms energy: -184.159342 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -490.105103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.105103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.105103 (E_RNA) where: Base-Base interactions energy: -287.869 where: short stacking energy: -141.579 Base-Backbone interact. energy: 4.120 local terms energy: -206.355814 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -61.178 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -19.018 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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -292.156563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.156563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.156563 (E_RNA) where: Base-Base interactions energy: -128.667 where: short stacking energy: -92.985 Base-Backbone interact. energy: -0.864 local terms energy: -162.625363 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -1.770 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1045.461082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.461082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.461082 (E_RNA) where: Base-Base interactions energy: -725.829 where: short stacking energy: -309.544 Base-Backbone interact. energy: -1.339 local terms energy: -318.292468 where: bonds (distance) C4'-P energy: -62.680 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -71.328 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -86.593 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1048.314473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.314473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.314473 (E_RNA) where: Base-Base interactions energy: -720.946 where: short stacking energy: -328.192 Base-Backbone interact. energy: -1.916 local terms energy: -325.453069 where: bonds (distance) C4'-P energy: -60.772 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -94.836 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: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1024.218374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.218374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.218374 (E_RNA) where: Base-Base interactions energy: -721.744 where: short stacking energy: -292.637 Base-Backbone interact. energy: -2.364 local terms energy: -300.110061 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -70.723 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -76.732 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -917.022141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.022141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.022141 (E_RNA) where: Base-Base interactions energy: -624.638 where: short stacking energy: -254.857 Base-Backbone interact. energy: 0.719 local terms energy: -293.102979 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -65.158 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -69.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -788.070208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.070208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.070208 (E_RNA) where: Base-Base interactions energy: -527.794 where: short stacking energy: -247.161 Base-Backbone interact. energy: -1.541 local terms energy: -258.735113 where: bonds (distance) C4'-P energy: -57.405 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -61.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -635.553424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.553424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.553424 (E_RNA) where: Base-Base interactions energy: -415.134 where: short stacking energy: -186.895 Base-Backbone interact. energy: 1.715 local terms energy: -222.134098 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -622.448239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.448239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.448239 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -181.066 Base-Backbone interact. energy: -1.478 local terms energy: -228.300101 where: bonds (distance) C4'-P energy: -57.769 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -529.665613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.665613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.665613 (E_RNA) where: Base-Base interactions energy: -334.644 where: short stacking energy: -155.828 Base-Backbone interact. energy: -2.505 local terms energy: -192.516944 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -444.420453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.420453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.420453 (E_RNA) where: Base-Base interactions energy: -247.154 where: short stacking energy: -127.411 Base-Backbone interact. energy: 0.553 local terms energy: -197.819630 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -17.738 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: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -312.156435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.156435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.156435 (E_RNA) where: Base-Base interactions energy: -147.522 where: short stacking energy: -83.426 Base-Backbone interact. energy: -1.055 local terms energy: -163.579801 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -22.606 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: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1052.641931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.641931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.641931 (E_RNA) where: Base-Base interactions energy: -747.437 where: short stacking energy: -310.913 Base-Backbone interact. energy: 2.239 local terms energy: -307.444030 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -58.987 flat angles C4'-P-C4' energy: -62.770 flat angles P-C4'-P energy: -48.840 tors. eta vs tors. theta energy: -80.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1051.320300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.320300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.320300 (E_RNA) where: Base-Base interactions energy: -709.902 where: short stacking energy: -316.656 Base-Backbone interact. energy: -1.324 local terms energy: -340.094768 where: bonds (distance) C4'-P energy: -65.089 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -68.831 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -95.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -990.047319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.047319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.047319 (E_RNA) where: Base-Base interactions energy: -688.750 where: short stacking energy: -275.201 Base-Backbone interact. energy: -2.407 local terms energy: -298.890258 where: bonds (distance) C4'-P energy: -59.410 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -46.954 tors. eta vs tors. theta energy: -80.313 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -947.224269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.224269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.224269 (E_RNA) where: Base-Base interactions energy: -665.472 where: short stacking energy: -285.341 Base-Backbone interact. energy: 3.648 local terms energy: -285.400094 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -61.058 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -80.215 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: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -795.724310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.724310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.724310 (E_RNA) where: Base-Base interactions energy: -538.513 where: short stacking energy: -241.459 Base-Backbone interact. energy: -1.557 local terms energy: -255.654424 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -61.976 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -59.599 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: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -684.838022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.838022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.838022 (E_RNA) where: Base-Base interactions energy: -444.171 where: short stacking energy: -202.271 Base-Backbone interact. energy: -0.864 local terms energy: -239.802559 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -617.782932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.782932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.782932 (E_RNA) where: Base-Base interactions energy: -378.836 where: short stacking energy: -190.354 Base-Backbone interact. energy: -1.145 local terms energy: -237.801821 where: bonds (distance) C4'-P energy: -55.387 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -37.404 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: 265 Temperature: 1.250000 Total energy: -497.458729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.458729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.458729 (E_RNA) where: Base-Base interactions energy: -316.427 where: short stacking energy: -157.315 Base-Backbone interact. energy: 1.573 local terms energy: -182.604734 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -425.184931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.184931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.184931 (E_RNA) where: Base-Base interactions energy: -225.292 where: short stacking energy: -125.823 Base-Backbone interact. energy: -1.462 local terms energy: -198.430505 where: bonds (distance) C4'-P energy: -63.307 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -28.460 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -322.839482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.839482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.839482 (E_RNA) where: Base-Base interactions energy: -165.106 where: short stacking energy: -114.411 Base-Backbone interact. energy: 1.189 local terms energy: -158.921939 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: 1.465 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1080.373370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.373370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.373370 (E_RNA) where: Base-Base interactions energy: -751.326 where: short stacking energy: -347.555 Base-Backbone interact. energy: -3.009 local terms energy: -326.037548 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -60.088 flat angles C4'-P-C4' energy: -66.845 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -100.118 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: 266 Temperature: 0.950000 Total energy: -1028.703321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.703321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.703321 (E_RNA) where: Base-Base interactions energy: -702.784 where: short stacking energy: -293.418 Base-Backbone interact. energy: -1.354 local terms energy: -324.565628 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -67.782 flat angles C4'-P-C4' energy: -66.875 flat angles P-C4'-P energy: -50.692 tors. eta vs tors. theta energy: -78.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -994.802214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.802214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.802214 (E_RNA) where: Base-Base interactions energy: -705.483 where: short stacking energy: -287.805 Base-Backbone interact. energy: -1.643 local terms energy: -287.676769 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -50.354 tors. eta vs tors. theta energy: -79.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -958.545132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.545132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.545132 (E_RNA) where: Base-Base interactions energy: -661.002 where: short stacking energy: -276.257 Base-Backbone interact. energy: -1.802 local terms energy: -295.740451 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -82.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -783.775364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.775364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.775364 (E_RNA) where: Base-Base interactions energy: -517.191 where: short stacking energy: -221.714 Base-Backbone interact. energy: -1.461 local terms energy: -265.123214 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -699.485973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.485973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.485973 (E_RNA) where: Base-Base interactions energy: -453.799 where: short stacking energy: -183.295 Base-Backbone interact. energy: -2.681 local terms energy: -243.005887 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -45.253 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: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -618.533831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.533831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.533831 (E_RNA) where: Base-Base interactions energy: -399.342 where: short stacking energy: -193.376 Base-Backbone interact. energy: 0.039 local terms energy: -219.231121 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -509.051274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.051274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.051274 (E_RNA) where: Base-Base interactions energy: -319.543 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.408 local terms energy: -189.099813 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -29.381 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: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -429.386097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.386097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.386097 (E_RNA) where: Base-Base interactions energy: -250.802 where: short stacking energy: -127.850 Base-Backbone interact. energy: -0.093 local terms energy: -178.491477 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -263.248523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.248523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.248523 (E_RNA) where: Base-Base interactions energy: -112.952 where: short stacking energy: -77.621 Base-Backbone interact. energy: -1.652 local terms energy: -148.644502 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -28.580 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1067.976278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.976278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.976278 (E_RNA) where: Base-Base interactions energy: -738.897 where: short stacking energy: -326.347 Base-Backbone interact. energy: -2.229 local terms energy: -326.851132 where: bonds (distance) C4'-P energy: -61.022 bonds (distance) P-C4' energy: -65.241 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -48.952 tors. eta vs tors. theta energy: -93.697 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: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1032.682129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.682129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.682129 (E_RNA) where: Base-Base interactions energy: -722.100 where: short stacking energy: -297.891 Base-Backbone interact. energy: -0.815 local terms energy: -309.767337 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -59.798 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -44.819 tors. eta vs tors. theta energy: -85.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1000.855946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.855946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.855946 (E_RNA) where: Base-Base interactions energy: -702.759 where: short stacking energy: -292.689 Base-Backbone interact. energy: -1.138 local terms energy: -296.959079 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -63.027 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -90.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -964.663625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.663625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.663625 (E_RNA) where: Base-Base interactions energy: -665.056 where: short stacking energy: -283.341 Base-Backbone interact. energy: 3.484 local terms energy: -303.091402 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -65.558 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -79.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -785.156729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.156729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.156729 (E_RNA) where: Base-Base interactions energy: -529.288 where: short stacking energy: -228.257 Base-Backbone interact. energy: -2.541 local terms energy: -253.326835 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -685.448672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.448672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.448672 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -199.082 Base-Backbone interact. energy: -0.149 local terms energy: -255.687193 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -67.289 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -601.156334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.156334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.156334 (E_RNA) where: Base-Base interactions energy: -372.441 where: short stacking energy: -185.561 Base-Backbone interact. energy: -1.711 local terms energy: -227.004415 where: bonds (distance) C4'-P energy: -59.366 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -510.440162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.440162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.440162 (E_RNA) where: Base-Base interactions energy: -319.144 where: short stacking energy: -160.323 Base-Backbone interact. energy: 1.910 local terms energy: -193.205793 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -27.794 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -416.034034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.034034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.034034 (E_RNA) where: Base-Base interactions energy: -225.796 where: short stacking energy: -134.286 Base-Backbone interact. energy: -1.613 local terms energy: -188.624868 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -262.949054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.949054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.949054 (E_RNA) where: Base-Base interactions energy: -104.276 where: short stacking energy: -81.191 Base-Backbone interact. energy: 2.197 local terms energy: -160.870024 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1075.944047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.944047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.944047 (E_RNA) where: Base-Base interactions energy: -739.141 where: short stacking energy: -323.420 Base-Backbone interact. energy: -1.231 local terms energy: -335.571732 where: bonds (distance) C4'-P energy: -66.776 bonds (distance) P-C4' energy: -60.196 flat angles C4'-P-C4' energy: -68.937 flat angles P-C4'-P energy: -45.042 tors. eta vs tors. theta energy: -94.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1034.693605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.693605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.693605 (E_RNA) where: Base-Base interactions energy: -718.797 where: short stacking energy: -301.491 Base-Backbone interact. energy: -1.876 local terms energy: -314.020109 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -73.810 flat angles P-C4'-P energy: -49.836 tors. eta vs tors. theta energy: -84.366 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1001.017439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.017439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.017439 (E_RNA) where: Base-Base interactions energy: -690.965 where: short stacking energy: -293.964 Base-Backbone interact. energy: -2.722 local terms energy: -307.329732 where: bonds (distance) C4'-P energy: -68.138 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -63.930 flat angles P-C4'-P energy: -50.117 tors. eta vs tors. theta energy: -78.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -949.000103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.000103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.000103 (E_RNA) where: Base-Base interactions energy: -672.007 where: short stacking energy: -265.874 Base-Backbone interact. energy: -0.361 local terms energy: -276.632776 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -45.742 tors. eta vs tors. theta energy: -75.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -798.348423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.348423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.348423 (E_RNA) where: Base-Base interactions energy: -535.367 where: short stacking energy: -224.508 Base-Backbone interact. energy: 0.201 local terms energy: -263.182008 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -64.970 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: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -672.189014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.189014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.189014 (E_RNA) where: Base-Base interactions energy: -434.579 where: short stacking energy: -194.620 Base-Backbone interact. energy: 0.327 local terms energy: -237.937456 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -60.914 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -593.430863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.430863 (E_RNA) where: Base-Base interactions energy: -373.054 where: short stacking energy: -186.143 Base-Backbone interact. energy: -1.292 local terms energy: -219.085253 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -44.256 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: 268 Temperature: 1.250000 Total energy: -490.281748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.281748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.281748 (E_RNA) where: Base-Base interactions energy: -289.060 where: short stacking energy: -126.243 Base-Backbone interact. energy: 0.809 local terms energy: -202.030717 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -435.947854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.947854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.947854 (E_RNA) where: Base-Base interactions energy: -248.979 where: short stacking energy: -141.305 Base-Backbone interact. energy: 1.276 local terms energy: -188.244835 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -64.940 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -259.844787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.844787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.844787 (E_RNA) where: Base-Base interactions energy: -91.214 where: short stacking energy: -69.903 Base-Backbone interact. energy: 0.556 local terms energy: -169.187024 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: 1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1072.273016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.273016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.273016 (E_RNA) where: Base-Base interactions energy: -737.574 where: short stacking energy: -334.825 Base-Backbone interact. energy: -1.755 local terms energy: -332.943405 where: bonds (distance) C4'-P energy: -61.522 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -72.048 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -95.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1003.414372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.414372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.414372 (E_RNA) where: Base-Base interactions energy: -678.169 where: short stacking energy: -292.651 Base-Backbone interact. energy: -2.683 local terms energy: -322.561657 where: bonds (distance) C4'-P energy: -59.980 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -89.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1035.265654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.265654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.265654 (E_RNA) where: Base-Base interactions energy: -725.862 where: short stacking energy: -297.160 Base-Backbone interact. energy: 2.684 local terms energy: -312.087709 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -85.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -973.778647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.778647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.778647 (E_RNA) where: Base-Base interactions energy: -657.343 where: short stacking energy: -283.383 Base-Backbone interact. energy: 0.001 local terms energy: -316.436115 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -62.084 flat angles C4'-P-C4' energy: -65.651 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -88.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -796.110573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.110573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.110573 (E_RNA) where: Base-Base interactions energy: -533.750 where: short stacking energy: -234.660 Base-Backbone interact. energy: 2.132 local terms energy: -264.492819 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -57.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -640.178335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.178335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.178335 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -204.892 Base-Backbone interact. energy: -1.022 local terms energy: -227.762224 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -671.093281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.093281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.093281 (E_RNA) where: Base-Base interactions energy: -422.712 where: short stacking energy: -210.883 Base-Backbone interact. energy: -1.289 local terms energy: -247.091462 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -64.623 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -54.342 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: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -490.076770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.076770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.076770 (E_RNA) where: Base-Base interactions energy: -291.004 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.190 local terms energy: -198.882622 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -461.374051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.374051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.374051 (E_RNA) where: Base-Base interactions energy: -274.951 where: short stacking energy: -150.488 Base-Backbone interact. energy: 3.182 local terms energy: -189.604842 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -252.151896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.151896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.151896 (E_RNA) where: Base-Base interactions energy: -78.581 where: short stacking energy: -55.888 Base-Backbone interact. energy: -0.093 local terms energy: -173.478322 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: 5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1062.463504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.463504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.463504 (E_RNA) where: Base-Base interactions energy: -733.680 where: short stacking energy: -325.507 Base-Backbone interact. energy: -0.676 local terms energy: -328.107526 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -62.954 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -45.478 tors. eta vs tors. theta energy: -95.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -997.470558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.470558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.470558 (E_RNA) where: Base-Base interactions energy: -686.822 where: short stacking energy: -293.084 Base-Backbone interact. energy: -3.573 local terms energy: -307.075865 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -71.948 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -78.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1002.994362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.994362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.994362 (E_RNA) where: Base-Base interactions energy: -706.055 where: short stacking energy: -301.367 Base-Backbone interact. energy: 0.675 local terms energy: -297.613664 where: bonds (distance) C4'-P energy: -58.265 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -80.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -974.960597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.960597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.960597 (E_RNA) where: Base-Base interactions energy: -669.463 where: short stacking energy: -281.244 Base-Backbone interact. energy: 1.325 local terms energy: -306.822603 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -64.640 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -80.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -781.539038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.539038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.539038 (E_RNA) where: Base-Base interactions energy: -542.636 where: short stacking energy: -228.019 Base-Backbone interact. energy: -2.310 local terms energy: -236.593307 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -631.020168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.020168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.020168 (E_RNA) where: Base-Base interactions energy: -411.694 where: short stacking energy: -181.085 Base-Backbone interact. energy: -1.335 local terms energy: -217.991574 where: bonds (distance) C4'-P energy: -60.716 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -649.926924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.926924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.926924 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -178.724 Base-Backbone interact. energy: -1.068 local terms energy: -235.175583 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -60.783 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -503.068114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.068114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.068114 (E_RNA) where: Base-Base interactions energy: -298.771 where: short stacking energy: -145.908 Base-Backbone interact. energy: -2.097 local terms energy: -202.200204 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -438.158680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.158680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.158680 (E_RNA) where: Base-Base interactions energy: -261.750 where: short stacking energy: -139.502 Base-Backbone interact. energy: -1.170 local terms energy: -175.238756 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -32.878 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: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -250.474141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.474141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.474141 (E_RNA) where: Base-Base interactions energy: -77.924 where: short stacking energy: -76.540 Base-Backbone interact. energy: -0.670 local terms energy: -171.879863 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: 3.395 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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1066.526013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.526013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.526013 (E_RNA) where: Base-Base interactions energy: -733.626 where: short stacking energy: -328.688 Base-Backbone interact. energy: -2.190 local terms energy: -330.709586 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -70.619 flat angles P-C4'-P energy: -49.173 tors. eta vs tors. theta energy: -93.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1001.693196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.693196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.693196 (E_RNA) where: Base-Base interactions energy: -683.085 where: short stacking energy: -296.752 Base-Backbone interact. energy: -1.722 local terms energy: -316.886811 where: bonds (distance) C4'-P energy: -66.983 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -83.263 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1017.323846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.323846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.323846 (E_RNA) where: Base-Base interactions energy: -715.600 where: short stacking energy: -296.456 Base-Backbone interact. energy: -0.751 local terms energy: -300.972921 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -70.119 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -76.828 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: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -948.067783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.067783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.067783 (E_RNA) where: Base-Base interactions energy: -656.394 where: short stacking energy: -274.456 Base-Backbone interact. energy: 1.348 local terms energy: -293.022123 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -65.382 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -78.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -799.121251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.121251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.121251 (E_RNA) where: Base-Base interactions energy: -536.279 where: short stacking energy: -242.650 Base-Backbone interact. energy: 0.265 local terms energy: -263.106802 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -61.349 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: 271 Temperature: 1.150000 Total energy: -688.343683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.343683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.343683 (E_RNA) where: Base-Base interactions energy: -455.425 where: short stacking energy: -193.617 Base-Backbone interact. energy: -2.940 local terms energy: -229.979037 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -658.841003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.841003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.841003 (E_RNA) where: Base-Base interactions energy: -423.802 where: short stacking energy: -170.253 Base-Backbone interact. energy: -1.335 local terms energy: -233.704624 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -33.412 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: 271 Temperature: 1.250000 Total energy: -458.680469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.680469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.680469 (E_RNA) where: Base-Base interactions energy: -258.247 where: short stacking energy: -141.993 Base-Backbone interact. energy: -1.071 local terms energy: -199.362696 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -462.652952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.652952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.652952 (E_RNA) where: Base-Base interactions energy: -283.844 where: short stacking energy: -117.298 Base-Backbone interact. energy: -1.079 local terms energy: -177.730073 where: bonds (distance) C4'-P energy: -60.057 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -29.029 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -252.914258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.914258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.914258 (E_RNA) where: Base-Base interactions energy: -86.111 where: short stacking energy: -77.601 Base-Backbone interact. energy: -0.340 local terms energy: -166.463985 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: 8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1056.379865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.379865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.379865 (E_RNA) where: Base-Base interactions energy: -724.522 where: short stacking energy: -331.364 Base-Backbone interact. energy: -1.714 local terms energy: -330.144147 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -68.526 flat angles P-C4'-P energy: -51.481 tors. eta vs tors. theta energy: -94.853 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: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -994.646441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.646441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.646441 (E_RNA) where: Base-Base interactions energy: -690.863 where: short stacking energy: -292.484 Base-Backbone interact. energy: -2.981 local terms energy: -300.803318 where: bonds (distance) C4'-P energy: -63.168 bonds (distance) P-C4' energy: -60.104 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -989.688207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.688207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.688207 (E_RNA) where: Base-Base interactions energy: -692.941 where: short stacking energy: -283.594 Base-Backbone interact. energy: -1.006 local terms energy: -295.740860 where: bonds (distance) C4'-P energy: -59.459 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -76.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -947.657670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.657670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.657670 (E_RNA) where: Base-Base interactions energy: -640.457 where: short stacking energy: -279.649 Base-Backbone interact. energy: -2.041 local terms energy: -305.159685 where: bonds (distance) C4'-P energy: -59.137 bonds (distance) P-C4' energy: -59.737 flat angles C4'-P-C4' energy: -63.857 flat angles P-C4'-P energy: -45.783 tors. eta vs tors. theta energy: -76.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -814.681642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.681642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.681642 (E_RNA) where: Base-Base interactions energy: -544.924 where: short stacking energy: -233.886 Base-Backbone interact. energy: 1.484 local terms energy: -271.241472 where: bonds (distance) C4'-P energy: -58.655 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -69.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -682.010438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.010438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.010438 (E_RNA) where: Base-Base interactions energy: -438.468 where: short stacking energy: -200.844 Base-Backbone interact. energy: -1.443 local terms energy: -242.099493 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -629.729306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.729306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.729306 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -176.937 Base-Backbone interact. energy: 5.410 local terms energy: -223.977124 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -59.636 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -37.435 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: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -482.487886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.487886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.487886 (E_RNA) where: Base-Base interactions energy: -305.159 where: short stacking energy: -142.309 Base-Backbone interact. energy: -2.241 local terms energy: -175.088387 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -12.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -499.044620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.044620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.044620 (E_RNA) where: Base-Base interactions energy: -317.770 where: short stacking energy: -140.587 Base-Backbone interact. energy: 1.518 local terms energy: -182.792503 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -11.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -263.158979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.158979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.158979 (E_RNA) where: Base-Base interactions energy: -95.160 where: short stacking energy: -84.273 Base-Backbone interact. energy: 0.164 local terms energy: -168.163153 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: 4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1075.163439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.163439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.163439 (E_RNA) where: Base-Base interactions energy: -726.371 where: short stacking energy: -320.907 Base-Backbone interact. energy: -1.171 local terms energy: -347.621121 where: bonds (distance) C4'-P energy: -71.018 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -72.739 flat angles P-C4'-P energy: -51.379 tors. eta vs tors. theta energy: -93.154 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: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1007.769606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.769606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.769606 (E_RNA) where: Base-Base interactions energy: -695.178 where: short stacking energy: -290.614 Base-Backbone interact. energy: -1.779 local terms energy: -310.812562 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -68.424 flat angles P-C4'-P energy: -53.410 tors. eta vs tors. theta energy: -80.010 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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1016.297744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.297744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.297744 (E_RNA) where: Base-Base interactions energy: -701.308 where: short stacking energy: -306.787 Base-Backbone interact. energy: 1.304 local terms energy: -316.293728 where: bonds (distance) C4'-P energy: -62.663 bonds (distance) P-C4' energy: -56.434 flat angles C4'-P-C4' energy: -70.446 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -84.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -952.582943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.582943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.582943 (E_RNA) where: Base-Base interactions energy: -660.857 where: short stacking energy: -284.128 Base-Backbone interact. energy: -0.400 local terms energy: -291.325605 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -66.449 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -77.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -791.385914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.385914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.385914 (E_RNA) where: Base-Base interactions energy: -531.357 where: short stacking energy: -229.264 Base-Backbone interact. energy: -0.840 local terms energy: -259.188421 where: bonds (distance) C4'-P energy: -56.173 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -714.936819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.936819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.936819 (E_RNA) where: Base-Base interactions energy: -466.937 where: short stacking energy: -207.245 Base-Backbone interact. energy: 2.900 local terms energy: -250.899363 where: bonds (distance) C4'-P energy: -60.686 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -48.965 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: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -586.003233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.003233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.003233 (E_RNA) where: Base-Base interactions energy: -367.282 where: short stacking energy: -161.153 Base-Backbone interact. energy: -2.057 local terms energy: -216.664970 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -493.829604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.829604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.829604 (E_RNA) where: Base-Base interactions energy: -290.636 where: short stacking energy: -143.279 Base-Backbone interact. energy: 1.492 local terms energy: -204.686433 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -395.349133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.349133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.349133 (E_RNA) where: Base-Base interactions energy: -226.059 where: short stacking energy: -115.231 Base-Backbone interact. energy: -0.298 local terms energy: -168.991596 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -27.281 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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -266.388078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.388078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.388078 (E_RNA) where: Base-Base interactions energy: -103.008 where: short stacking energy: -94.263 Base-Backbone interact. energy: 4.504 local terms energy: -167.883806 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: 6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1043.584521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.584521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.584521 (E_RNA) where: Base-Base interactions energy: -718.011 where: short stacking energy: -327.907 Base-Backbone interact. energy: 0.008 local terms energy: -325.581398 where: bonds (distance) C4'-P energy: -58.305 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -71.703 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -92.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1019.935891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.935891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.935891 (E_RNA) where: Base-Base interactions energy: -702.075 where: short stacking energy: -286.814 Base-Backbone interact. energy: 1.758 local terms energy: -319.619015 where: bonds (distance) C4'-P energy: -68.266 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -62.828 flat angles P-C4'-P energy: -52.186 tors. eta vs tors. theta energy: -81.936 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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -992.071303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.071303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.071303 (E_RNA) where: Base-Base interactions energy: -693.687 where: short stacking energy: -278.534 Base-Backbone interact. energy: -2.539 local terms energy: -295.845019 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -81.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -924.894279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.894279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.894279 (E_RNA) where: Base-Base interactions energy: -658.291 where: short stacking energy: -275.425 Base-Backbone interact. energy: -2.970 local terms energy: -263.632606 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -66.107 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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -801.279284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.279284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.279284 (E_RNA) where: Base-Base interactions energy: -524.366 where: short stacking energy: -241.214 Base-Backbone interact. energy: -1.451 local terms energy: -275.463110 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -65.078 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -667.178217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.178217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.178217 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -184.529 Base-Backbone interact. energy: -1.208 local terms energy: -240.284815 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -34.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -587.178217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.178217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.178217 (E_RNA) where: Base-Base interactions energy: -355.068 where: short stacking energy: -157.755 Base-Backbone interact. energy: 0.018 local terms energy: -232.127931 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -61.019 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -31.326 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: 274 Temperature: 1.250000 Total energy: -480.792337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.792337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.792337 (E_RNA) where: Base-Base interactions energy: -278.033 where: short stacking energy: -129.759 Base-Backbone interact. energy: -2.151 local terms energy: -200.607934 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -417.129098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.129098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.129098 (E_RNA) where: Base-Base interactions energy: -233.398 where: short stacking energy: -119.421 Base-Backbone interact. energy: 0.884 local terms energy: -184.615015 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -11.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -254.458236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.458236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.458236 (E_RNA) where: Base-Base interactions energy: -94.607 where: short stacking energy: -54.551 Base-Backbone interact. energy: -1.226 local terms energy: -158.624735 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: 16.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1059.251281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.251281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.251281 (E_RNA) where: Base-Base interactions energy: -726.912 where: short stacking energy: -328.064 Base-Backbone interact. energy: -2.700 local terms energy: -329.639559 where: bonds (distance) C4'-P energy: -64.324 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -65.751 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -92.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1013.350990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.350990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.350990 (E_RNA) where: Base-Base interactions energy: -698.492 where: short stacking energy: -304.381 Base-Backbone interact. energy: -3.608 local terms energy: -311.251301 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -65.909 flat angles C4'-P-C4' energy: -62.605 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -83.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1002.406772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.406772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.406772 (E_RNA) where: Base-Base interactions energy: -694.679 where: short stacking energy: -291.837 Base-Backbone interact. energy: -1.491 local terms energy: -306.237296 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -64.120 flat angles P-C4'-P energy: -52.984 tors. eta vs tors. theta energy: -80.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -913.992780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.992780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.992780 (E_RNA) where: Base-Base interactions energy: -640.046 where: short stacking energy: -257.822 Base-Backbone interact. energy: 1.352 local terms energy: -275.299222 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -69.464 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -68.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -802.755506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.755506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.755506 (E_RNA) where: Base-Base interactions energy: -538.259 where: short stacking energy: -216.612 Base-Backbone interact. energy: -1.184 local terms energy: -263.312476 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -708.250835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.250835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.250835 (E_RNA) where: Base-Base interactions energy: -460.559 where: short stacking energy: -179.433 Base-Backbone interact. energy: -2.409 local terms energy: -245.283095 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -44.684 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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -587.930717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.930717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.930717 (E_RNA) where: Base-Base interactions energy: -369.178 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.914 local terms energy: -217.838768 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -495.298488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.298488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.298488 (E_RNA) where: Base-Base interactions energy: -295.991 where: short stacking energy: -132.035 Base-Backbone interact. energy: -0.696 local terms energy: -198.611522 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -20.383 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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -423.270020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.270020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.270020 (E_RNA) where: Base-Base interactions energy: -226.780 where: short stacking energy: -129.107 Base-Backbone interact. energy: 3.642 local terms energy: -200.132618 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -272.678593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.678593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.678593 (E_RNA) where: Base-Base interactions energy: -113.231 where: short stacking energy: -69.567 Base-Backbone interact. energy: 1.871 local terms energy: -161.318077 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: 11.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1067.047002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.047002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.047002 (E_RNA) where: Base-Base interactions energy: -726.744 where: short stacking energy: -316.014 Base-Backbone interact. energy: -0.743 local terms energy: -339.559538 where: bonds (distance) C4'-P energy: -60.747 bonds (distance) P-C4' energy: -66.728 flat angles C4'-P-C4' energy: -66.101 flat angles P-C4'-P energy: -52.876 tors. eta vs tors. theta energy: -93.108 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: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1011.339896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.339896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.339896 (E_RNA) where: Base-Base interactions energy: -706.083 where: short stacking energy: -293.334 Base-Backbone interact. energy: -1.839 local terms energy: -303.418015 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -51.611 tors. eta vs tors. theta energy: -83.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1000.185237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.185237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.185237 (E_RNA) where: Base-Base interactions energy: -692.017 where: short stacking energy: -287.009 Base-Backbone interact. energy: -2.567 local terms energy: -305.601255 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -66.006 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -84.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -934.706635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.706635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.706635 (E_RNA) where: Base-Base interactions energy: -668.289 where: short stacking energy: -268.196 Base-Backbone interact. energy: 0.845 local terms energy: -267.262409 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -71.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -777.484872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.484872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.484872 (E_RNA) where: Base-Base interactions energy: -530.574 where: short stacking energy: -220.931 Base-Backbone interact. energy: -1.097 local terms energy: -245.814499 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -783.885360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.885360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.885360 (E_RNA) where: Base-Base interactions energy: -527.845 where: short stacking energy: -221.791 Base-Backbone interact. energy: 0.244 local terms energy: -256.283592 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -60.910 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -608.832617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.832617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.832617 (E_RNA) where: Base-Base interactions energy: -377.849 where: short stacking energy: -182.934 Base-Backbone interact. energy: -1.804 local terms energy: -229.179483 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -65.606 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -36.934 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: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -548.496960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.496960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.496960 (E_RNA) where: Base-Base interactions energy: -334.572 where: short stacking energy: -171.489 Base-Backbone interact. energy: 1.633 local terms energy: -215.558410 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -429.314948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.314948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.314948 (E_RNA) where: Base-Base interactions energy: -241.546 where: short stacking energy: -118.273 Base-Backbone interact. energy: -1.593 local terms energy: -186.176214 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -29.422 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: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -264.365725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.365725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.365725 (E_RNA) where: Base-Base interactions energy: -98.679 where: short stacking energy: -81.699 Base-Backbone interact. energy: 4.025 local terms energy: -169.711810 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: 1.724 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: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1050.229247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.229247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.229247 (E_RNA) where: Base-Base interactions energy: -722.067 where: short stacking energy: -330.671 Base-Backbone interact. energy: -1.459 local terms energy: -326.703527 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -65.675 flat angles P-C4'-P energy: -47.921 tors. eta vs tors. theta energy: -96.969 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: 277 Temperature: 0.950000 Total energy: -1026.286890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.286890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.286890 (E_RNA) where: Base-Base interactions energy: -702.634 where: short stacking energy: -289.599 Base-Backbone interact. energy: -1.046 local terms energy: -322.606264 where: bonds (distance) C4'-P energy: -68.013 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -62.864 flat angles P-C4'-P energy: -49.256 tors. eta vs tors. theta energy: -79.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -991.419614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.419614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.419614 (E_RNA) where: Base-Base interactions energy: -679.549 where: short stacking energy: -279.347 Base-Backbone interact. energy: -0.587 local terms energy: -311.283649 where: bonds (distance) C4'-P energy: -56.560 bonds (distance) P-C4' energy: -67.956 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -81.258 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -945.302970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.302970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.302970 (E_RNA) where: Base-Base interactions energy: -675.282 where: short stacking energy: -273.341 Base-Backbone interact. energy: -0.005 local terms energy: -270.016254 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -67.250 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -65.681 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -777.250952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.250952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.250952 (E_RNA) where: Base-Base interactions energy: -518.496 where: short stacking energy: -219.756 Base-Backbone interact. energy: -2.360 local terms energy: -256.395608 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -692.585195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.585195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.585195 (E_RNA) where: Base-Base interactions energy: -462.939 where: short stacking energy: -201.561 Base-Backbone interact. energy: -0.507 local terms energy: -229.139125 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -623.074430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.074430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.074430 (E_RNA) where: Base-Base interactions energy: -393.044 where: short stacking energy: -179.905 Base-Backbone interact. energy: -1.270 local terms energy: -228.760765 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -48.033 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: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -565.416594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.416594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.416594 (E_RNA) where: Base-Base interactions energy: -350.636 where: short stacking energy: -189.839 Base-Backbone interact. energy: -3.465 local terms energy: -211.315517 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -461.603045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.603045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.603045 (E_RNA) where: Base-Base interactions energy: -259.104 where: short stacking energy: -132.346 Base-Backbone interact. energy: 4.197 local terms energy: -206.695987 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -58.646 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -23.637 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: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -268.717417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.717417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.717417 (E_RNA) where: Base-Base interactions energy: -104.699 where: short stacking energy: -77.624 Base-Backbone interact. energy: -0.595 local terms energy: -163.422984 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -18.473 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1061.559631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.559631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.559631 (E_RNA) where: Base-Base interactions energy: -732.763 where: short stacking energy: -323.799 Base-Backbone interact. energy: -1.652 local terms energy: -327.144438 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -60.307 flat angles C4'-P-C4' energy: -73.947 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -93.913 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: 278 Temperature: 0.950000 Total energy: -1017.817545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.817545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.817545 (E_RNA) where: Base-Base interactions energy: -700.906 where: short stacking energy: -304.463 Base-Backbone interact. energy: -0.594 local terms energy: -316.317162 where: bonds (distance) C4'-P energy: -61.736 bonds (distance) P-C4' energy: -58.615 flat angles C4'-P-C4' energy: -66.945 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -87.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1000.116873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.116873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.116873 (E_RNA) where: Base-Base interactions energy: -708.327 where: short stacking energy: -283.252 Base-Backbone interact. energy: -1.821 local terms energy: -289.968952 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -67.089 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -79.212 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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -939.989515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.989515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.989515 (E_RNA) where: Base-Base interactions energy: -650.872 where: short stacking energy: -263.910 Base-Backbone interact. energy: -1.136 local terms energy: -287.981331 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -777.552886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.552886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.552886 (E_RNA) where: Base-Base interactions energy: -499.626 where: short stacking energy: -222.171 Base-Backbone interact. energy: -1.785 local terms energy: -276.141705 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -70.305 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -50.066 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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -752.295620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.295620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.295620 (E_RNA) where: Base-Base interactions energy: -525.277 where: short stacking energy: -222.804 Base-Backbone interact. energy: 8.733 local terms energy: -235.751088 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -620.574979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.574979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.574979 (E_RNA) where: Base-Base interactions energy: -385.580 where: short stacking energy: -184.145 Base-Backbone interact. energy: -1.211 local terms energy: -233.783870 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -42.222 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: 278 Temperature: 1.250000 Total energy: -589.202754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.202754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.202754 (E_RNA) where: Base-Base interactions energy: -355.246 where: short stacking energy: -183.414 Base-Backbone interact. energy: -0.727 local terms energy: -233.230338 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -443.323194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.323194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.323194 (E_RNA) where: Base-Base interactions energy: -258.017 where: short stacking energy: -129.467 Base-Backbone interact. energy: -0.569 local terms energy: -184.736619 where: bonds (distance) C4'-P energy: -61.217 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -25.896 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: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -287.181823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.181823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.181823 (E_RNA) where: Base-Base interactions energy: -105.577 where: short stacking energy: -81.039 Base-Backbone interact. energy: 1.289 local terms energy: -182.893885 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -28.211 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1048.582124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.582124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.582124 (E_RNA) where: Base-Base interactions energy: -734.097 where: short stacking energy: -321.098 Base-Backbone interact. energy: -3.120 local terms energy: -311.365133 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -95.196 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1034.568484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.568484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.568484 (E_RNA) where: Base-Base interactions energy: -711.973 where: short stacking energy: -292.995 Base-Backbone interact. energy: -1.403 local terms energy: -321.191904 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -69.923 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -89.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -993.750754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.750754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.750754 (E_RNA) where: Base-Base interactions energy: -686.252 where: short stacking energy: -296.845 Base-Backbone interact. energy: -0.736 local terms energy: -306.763031 where: bonds (distance) C4'-P energy: -64.729 bonds (distance) P-C4' energy: -59.752 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -81.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -936.246855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.246855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.246855 (E_RNA) where: Base-Base interactions energy: -639.670 where: short stacking energy: -259.198 Base-Backbone interact. energy: -0.574 local terms energy: -296.003043 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -67.914 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -71.578 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: 279 Temperature: 1.100000 Total energy: -755.750126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.750126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.750126 (E_RNA) where: Base-Base interactions energy: -508.120 where: short stacking energy: -229.529 Base-Backbone interact. energy: 6.471 local terms energy: -254.101321 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -761.663280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.663280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.663280 (E_RNA) where: Base-Base interactions energy: -513.642 where: short stacking energy: -221.522 Base-Backbone interact. energy: -4.311 local terms energy: -243.709967 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -629.033315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.033315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.033315 (E_RNA) where: Base-Base interactions energy: -401.173 where: short stacking energy: -191.039 Base-Backbone interact. energy: 0.115 local terms energy: -227.975307 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -522.888622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.888622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.888622 (E_RNA) where: Base-Base interactions energy: -329.148 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.123 local terms energy: -193.617697 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -436.250262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.250262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.250262 (E_RNA) where: Base-Base interactions energy: -242.134 where: short stacking energy: -129.612 Base-Backbone interact. energy: -0.036 local terms energy: -194.080241 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -23.693 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: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -242.758389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.758389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.758389 (E_RNA) where: Base-Base interactions energy: -118.905 where: short stacking energy: -96.151 Base-Backbone interact. energy: 0.291 local terms energy: -124.144218 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -16.274 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: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1048.938813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.938813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.938813 (E_RNA) where: Base-Base interactions energy: -716.014 where: short stacking energy: -325.773 Base-Backbone interact. energy: -2.984 local terms energy: -329.940395 where: bonds (distance) C4'-P energy: -59.950 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -94.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1010.029724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.029724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.029724 (E_RNA) where: Base-Base interactions energy: -698.742 where: short stacking energy: -294.439 Base-Backbone interact. energy: -2.202 local terms energy: -309.086088 where: bonds (distance) C4'-P energy: -62.098 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -62.134 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -86.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -986.175635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.175635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.175635 (E_RNA) where: Base-Base interactions energy: -666.617 where: short stacking energy: -286.491 Base-Backbone interact. energy: 0.182 local terms energy: -319.740630 where: bonds (distance) C4'-P energy: -62.441 bonds (distance) P-C4' energy: -65.558 flat angles C4'-P-C4' energy: -63.484 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -83.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -945.169542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.169542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.169542 (E_RNA) where: Base-Base interactions energy: -662.116 where: short stacking energy: -278.613 Base-Backbone interact. energy: 1.213 local terms energy: -284.266082 where: bonds (distance) C4'-P energy: -63.311 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -81.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -800.787962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.787962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.787962 (E_RNA) where: Base-Base interactions energy: -525.964 where: short stacking energy: -239.765 Base-Backbone interact. energy: -0.595 local terms energy: -274.228896 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -69.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -740.016155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.016155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.016155 (E_RNA) where: Base-Base interactions energy: -495.625 where: short stacking energy: -220.461 Base-Backbone interact. energy: -2.753 local terms energy: -241.637767 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -656.581733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.581733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.581733 (E_RNA) where: Base-Base interactions energy: -429.164 where: short stacking energy: -197.617 Base-Backbone interact. energy: -1.707 local terms energy: -225.710290 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -44.049 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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -499.913380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.913380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.913380 (E_RNA) where: Base-Base interactions energy: -297.721 where: short stacking energy: -161.999 Base-Backbone interact. energy: -1.100 local terms energy: -201.092360 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -36.174 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: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -435.202335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.202335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.202335 (E_RNA) where: Base-Base interactions energy: -249.223 where: short stacking energy: -122.532 Base-Backbone interact. energy: -1.281 local terms energy: -184.698830 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -267.816185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.816185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.816185 (E_RNA) where: Base-Base interactions energy: -98.955 where: short stacking energy: -80.386 Base-Backbone interact. energy: -0.891 local terms energy: -167.970966 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: 3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1054.672099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.672099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.672099 (E_RNA) where: Base-Base interactions energy: -721.512 where: short stacking energy: -302.578 Base-Backbone interact. energy: -2.791 local terms energy: -330.369065 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -65.055 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -93.718 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: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1025.804987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.804987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.804987 (E_RNA) where: Base-Base interactions energy: -701.470 where: short stacking energy: -295.030 Base-Backbone interact. energy: -2.233 local terms energy: -322.101926 where: bonds (distance) C4'-P energy: -62.031 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -85.726 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1015.201164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.201164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.201164 (E_RNA) where: Base-Base interactions energy: -691.233 where: short stacking energy: -286.503 Base-Backbone interact. energy: -1.399 local terms energy: -322.569183 where: bonds (distance) C4'-P energy: -58.266 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -73.378 flat angles P-C4'-P energy: -50.201 tors. eta vs tors. theta energy: -82.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -963.425492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.425492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.425492 (E_RNA) where: Base-Base interactions energy: -660.113 where: short stacking energy: -276.026 Base-Backbone interact. energy: -2.339 local terms energy: -300.973972 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -60.466 flat angles C4'-P-C4' energy: -61.934 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -74.046 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: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -748.291052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.291052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.291052 (E_RNA) where: Base-Base interactions energy: -482.203 where: short stacking energy: -210.922 Base-Backbone interact. energy: -0.838 local terms energy: -265.249796 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -740.487459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.487459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.487459 (E_RNA) where: Base-Base interactions energy: -490.821 where: short stacking energy: -199.062 Base-Backbone interact. energy: -0.174 local terms energy: -249.492621 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -653.781116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.781116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.781116 (E_RNA) where: Base-Base interactions energy: -419.123 where: short stacking energy: -186.308 Base-Backbone interact. energy: 1.097 local terms energy: -235.755526 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -527.812963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.812963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.812963 (E_RNA) where: Base-Base interactions energy: -315.752 where: short stacking energy: -161.668 Base-Backbone interact. energy: 1.627 local terms energy: -213.687266 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -60.380 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -428.410000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.410000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.410000 (E_RNA) where: Base-Base interactions energy: -232.514 where: short stacking energy: -110.044 Base-Backbone interact. energy: -0.109 local terms energy: -195.787413 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -260.560808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.560808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.560808 (E_RNA) where: Base-Base interactions energy: -87.433 where: short stacking energy: -83.695 Base-Backbone interact. energy: -1.173 local terms energy: -171.954410 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -62.911 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: 3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1070.535193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.535193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.535193 (E_RNA) where: Base-Base interactions energy: -738.358 where: short stacking energy: -334.643 Base-Backbone interact. energy: 1.115 local terms energy: -333.293047 where: bonds (distance) C4'-P energy: -57.131 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -66.299 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -98.049 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: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1039.485815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.485815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.485815 (E_RNA) where: Base-Base interactions energy: -725.585 where: short stacking energy: -305.293 Base-Backbone interact. energy: -3.526 local terms energy: -310.374153 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -73.297 flat angles P-C4'-P energy: -48.731 tors. eta vs tors. theta energy: -86.688 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -992.332310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.332310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.332310 (E_RNA) where: Base-Base interactions energy: -678.244 where: short stacking energy: -283.528 Base-Backbone interact. energy: -1.838 local terms energy: -312.250237 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -73.761 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -45.759 tors. eta vs tors. theta energy: -74.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -973.176746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.176746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.176746 (E_RNA) where: Base-Base interactions energy: -676.824 where: short stacking energy: -264.979 Base-Backbone interact. energy: -2.124 local terms energy: -294.227887 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -61.435 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -76.555 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -770.099632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.099632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.099632 (E_RNA) where: Base-Base interactions energy: -497.319 where: short stacking energy: -221.114 Base-Backbone interact. energy: 0.833 local terms energy: -273.613444 where: bonds (distance) C4'-P energy: -59.282 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -65.265 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -688.220581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.220581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.220581 (E_RNA) where: Base-Base interactions energy: -446.589 where: short stacking energy: -185.278 Base-Backbone interact. energy: -3.806 local terms energy: -237.825875 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -42.977 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: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -635.861046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.861046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.861046 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -204.454 Base-Backbone interact. energy: -1.287 local terms energy: -234.529098 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -523.758690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.758690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.758690 (E_RNA) where: Base-Base interactions energy: -287.013 where: short stacking energy: -146.622 Base-Backbone interact. energy: -1.737 local terms energy: -235.009266 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -421.511281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.511281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.511281 (E_RNA) where: Base-Base interactions energy: -221.475 where: short stacking energy: -113.534 Base-Backbone interact. energy: 0.320 local terms energy: -200.356087 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -290.443009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.443009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.443009 (E_RNA) where: Base-Base interactions energy: -122.940 where: short stacking energy: -95.651 Base-Backbone interact. energy: -0.984 local terms energy: -166.519701 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1067.548960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.548960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.548960 (E_RNA) where: Base-Base interactions energy: -719.265 where: short stacking energy: -318.299 Base-Backbone interact. energy: -0.890 local terms energy: -347.394291 where: bonds (distance) C4'-P energy: -63.195 bonds (distance) P-C4' energy: -63.368 flat angles C4'-P-C4' energy: -71.384 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -101.281 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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1044.526483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.526483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.526483 (E_RNA) where: Base-Base interactions energy: -715.001 where: short stacking energy: -302.484 Base-Backbone interact. energy: -2.595 local terms energy: -326.930535 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -63.034 flat angles C4'-P-C4' energy: -69.193 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -85.311 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: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -991.713017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.713017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.713017 (E_RNA) where: Base-Base interactions energy: -685.544 where: short stacking energy: -291.316 Base-Backbone interact. energy: -4.274 local terms energy: -301.895552 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -79.375 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -953.398739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.398739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.398739 (E_RNA) where: Base-Base interactions energy: -667.050 where: short stacking energy: -256.652 Base-Backbone interact. energy: -1.921 local terms energy: -284.427779 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -63.500 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -74.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -765.598741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.598741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.598741 (E_RNA) where: Base-Base interactions energy: -510.831 where: short stacking energy: -228.418 Base-Backbone interact. energy: -1.861 local terms energy: -252.907191 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -68.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -707.367576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.367576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.367576 (E_RNA) where: Base-Base interactions energy: -466.415 where: short stacking energy: -205.022 Base-Backbone interact. energy: -1.306 local terms energy: -239.646283 where: bonds (distance) C4'-P energy: -64.385 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -633.965571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.965571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.965571 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -198.133 Base-Backbone interact. energy: 0.418 local terms energy: -224.210766 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -488.876705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.876705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.876705 (E_RNA) where: Base-Base interactions energy: -294.181 where: short stacking energy: -147.120 Base-Backbone interact. energy: -1.550 local terms energy: -193.145458 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -20.156 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: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -414.400869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.400869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.400869 (E_RNA) where: Base-Base interactions energy: -239.645 where: short stacking energy: -117.647 Base-Backbone interact. energy: -1.050 local terms energy: -173.705765 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -8.480 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: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -258.855966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.855966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.855966 (E_RNA) where: Base-Base interactions energy: -88.165 where: short stacking energy: -80.984 Base-Backbone interact. energy: -1.409 local terms energy: -169.281563 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -22.844 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1071.136541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.136541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.136541 (E_RNA) where: Base-Base interactions energy: -749.880 where: short stacking energy: -313.246 Base-Backbone interact. energy: -1.624 local terms energy: -319.632583 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -64.662 flat angles P-C4'-P energy: -45.657 tors. eta vs tors. theta energy: -87.407 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: 284 Temperature: 0.950000 Total energy: -1034.120480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.120480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.120480 (E_RNA) where: Base-Base interactions energy: -704.796 where: short stacking energy: -319.185 Base-Backbone interact. energy: 1.118 local terms energy: -330.441727 where: bonds (distance) C4'-P energy: -62.666 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -71.151 flat angles P-C4'-P energy: -47.391 tors. eta vs tors. theta energy: -96.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -985.492825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.492825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.492825 (E_RNA) where: Base-Base interactions energy: -689.524 where: short stacking energy: -275.275 Base-Backbone interact. energy: -0.276 local terms energy: -295.692967 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -73.511 flat angles P-C4'-P energy: -52.194 tors. eta vs tors. theta energy: -69.088 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: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -971.221752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.221752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.221752 (E_RNA) where: Base-Base interactions energy: -675.238 where: short stacking energy: -286.319 Base-Backbone interact. energy: -1.163 local terms energy: -294.820583 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -64.586 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -77.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -768.305637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.305637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.305637 (E_RNA) where: Base-Base interactions energy: -503.020 where: short stacking energy: -222.745 Base-Backbone interact. energy: -2.677 local terms energy: -262.609492 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -55.854 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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -770.128096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.128096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.128096 (E_RNA) where: Base-Base interactions energy: -526.901 where: short stacking energy: -221.474 Base-Backbone interact. energy: 1.404 local terms energy: -244.631257 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -56.001 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: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -629.361198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.361198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.361198 (E_RNA) where: Base-Base interactions energy: -399.651 where: short stacking energy: -186.935 Base-Backbone interact. energy: -0.622 local terms energy: -229.088863 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -47.668 tors. eta vs tors. theta energy: -41.815 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -498.456216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.456216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.456216 (E_RNA) where: Base-Base interactions energy: -274.438 where: short stacking energy: -147.943 Base-Backbone interact. energy: 1.201 local terms energy: -225.218600 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -63.310 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -32.614 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: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -416.824842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.824842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.824842 (E_RNA) where: Base-Base interactions energy: -220.896 where: short stacking energy: -120.980 Base-Backbone interact. energy: 2.090 local terms energy: -198.018851 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -248.961993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.961993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.961993 (E_RNA) where: Base-Base interactions energy: -92.762 where: short stacking energy: -80.643 Base-Backbone interact. energy: -0.835 local terms energy: -155.364785 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -1.160 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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1069.170932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.170932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.170932 (E_RNA) where: Base-Base interactions energy: -747.283 where: short stacking energy: -321.650 Base-Backbone interact. energy: -2.690 local terms energy: -319.197574 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -66.309 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -90.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1015.365724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.365724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.365724 (E_RNA) where: Base-Base interactions energy: -683.813 where: short stacking energy: -297.141 Base-Backbone interact. energy: 0.459 local terms energy: -332.011577 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -69.770 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -93.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -985.954552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.954552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.954552 (E_RNA) where: Base-Base interactions energy: -693.493 where: short stacking energy: -280.633 Base-Backbone interact. energy: -1.880 local terms energy: -290.581240 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -961.672257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.672257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.672257 (E_RNA) where: Base-Base interactions energy: -670.583 where: short stacking energy: -279.857 Base-Backbone interact. energy: 0.000 local terms energy: -291.089004 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -47.143 tors. eta vs tors. theta energy: -80.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -759.374523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.374523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.374523 (E_RNA) where: Base-Base interactions energy: -516.111 where: short stacking energy: -202.047 Base-Backbone interact. energy: 2.477 local terms energy: -245.740893 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -757.800709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.800709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.800709 (E_RNA) where: Base-Base interactions energy: -492.763 where: short stacking energy: -203.819 Base-Backbone interact. energy: -0.975 local terms energy: -264.062341 where: bonds (distance) C4'-P energy: -60.314 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -61.267 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -625.523528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.523528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.523528 (E_RNA) where: Base-Base interactions energy: -399.548 where: short stacking energy: -172.390 Base-Backbone interact. energy: 0.673 local terms energy: -226.648414 where: bonds (distance) C4'-P energy: -56.923 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -29.168 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: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -518.944507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.944507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.944507 (E_RNA) where: Base-Base interactions energy: -327.607 where: short stacking energy: -172.294 Base-Backbone interact. energy: 1.965 local terms energy: -193.302537 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -443.414726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.414726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.414726 (E_RNA) where: Base-Base interactions energy: -245.364 where: short stacking energy: -131.772 Base-Backbone interact. energy: -2.120 local terms energy: -195.930301 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -265.631045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.631045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.631045 (E_RNA) where: Base-Base interactions energy: -90.687 where: short stacking energy: -79.773 Base-Backbone interact. energy: -0.706 local terms energy: -174.237298 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1022.725496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.725496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.725496 (E_RNA) where: Base-Base interactions energy: -700.924 where: short stacking energy: -307.132 Base-Backbone interact. energy: -1.905 local terms energy: -319.896436 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -68.170 flat angles C4'-P-C4' energy: -68.095 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -87.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1024.715220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.715220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.715220 (E_RNA) where: Base-Base interactions energy: -705.423 where: short stacking energy: -289.223 Base-Backbone interact. energy: -3.370 local terms energy: -315.921909 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -71.143 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -92.633 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: 286 Temperature: 1.000000 Total energy: -985.635707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.635707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.635707 (E_RNA) where: Base-Base interactions energy: -680.234 where: short stacking energy: -290.682 Base-Backbone interact. energy: -1.405 local terms energy: -303.996494 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -83.631 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: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -964.098338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.098338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.098338 (E_RNA) where: Base-Base interactions energy: -672.685 where: short stacking energy: -271.486 Base-Backbone interact. energy: -1.235 local terms energy: -290.178009 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -72.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -780.666009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.666009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.666009 (E_RNA) where: Base-Base interactions energy: -515.116 where: short stacking energy: -229.245 Base-Backbone interact. energy: -1.090 local terms energy: -264.460861 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -748.803587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.803587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.803587 (E_RNA) where: Base-Base interactions energy: -501.482 where: short stacking energy: -222.142 Base-Backbone interact. energy: -0.479 local terms energy: -246.842528 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -628.749533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.749533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.749533 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -187.839 Base-Backbone interact. energy: -1.545 local terms energy: -226.199407 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -41.112 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -521.935499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.935499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.935499 (E_RNA) where: Base-Base interactions energy: -300.070 where: short stacking energy: -143.453 Base-Backbone interact. energy: 1.423 local terms energy: -223.288387 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -60.345 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -453.111372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.111372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.111372 (E_RNA) where: Base-Base interactions energy: -251.939 where: short stacking energy: -129.753 Base-Backbone interact. energy: -0.141 local terms energy: -201.031974 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -288.007862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.007862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.007862 (E_RNA) where: Base-Base interactions energy: -123.251 where: short stacking energy: -96.656 Base-Backbone interact. energy: -0.997 local terms energy: -163.760150 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: 11.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1060.819237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.819237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.819237 (E_RNA) where: Base-Base interactions energy: -727.506 where: short stacking energy: -324.792 Base-Backbone interact. energy: 0.520 local terms energy: -333.833154 where: bonds (distance) C4'-P energy: -56.231 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -72.143 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -97.959 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: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1031.852762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.852762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.852762 (E_RNA) where: Base-Base interactions energy: -729.491 where: short stacking energy: -302.321 Base-Backbone interact. energy: -3.888 local terms energy: -298.472987 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -63.614 flat angles C4'-P-C4' energy: -70.162 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -87.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -980.425924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.425924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.425924 (E_RNA) where: Base-Base interactions energy: -685.634 where: short stacking energy: -275.904 Base-Backbone interact. energy: -2.649 local terms energy: -292.142743 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -75.805 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -970.335673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.335673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.335673 (E_RNA) where: Base-Base interactions energy: -680.021 where: short stacking energy: -292.079 Base-Backbone interact. energy: -1.723 local terms energy: -288.591662 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -68.118 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -76.049 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: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -789.751327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.751327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.751327 (E_RNA) where: Base-Base interactions energy: -533.807 where: short stacking energy: -223.777 Base-Backbone interact. energy: -1.981 local terms energy: -253.963894 where: bonds (distance) C4'-P energy: -61.372 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -59.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -711.542532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.542532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.542532 (E_RNA) where: Base-Base interactions energy: -473.142 where: short stacking energy: -209.992 Base-Backbone interact. energy: -2.739 local terms energy: -235.661320 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -43.489 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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -632.391021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.391021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.391021 (E_RNA) where: Base-Base interactions energy: -396.629 where: short stacking energy: -175.437 Base-Backbone interact. energy: -1.103 local terms energy: -234.659053 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -38.700 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: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -546.489866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.489866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.489866 (E_RNA) where: Base-Base interactions energy: -328.699 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.027 local terms energy: -217.764462 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -40.796 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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -485.311428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.311428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.311428 (E_RNA) where: Base-Base interactions energy: -294.103 where: short stacking energy: -130.835 Base-Backbone interact. energy: -0.331 local terms energy: -190.877124 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -266.190905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.190905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.190905 (E_RNA) where: Base-Base interactions energy: -121.765 where: short stacking energy: -102.019 Base-Backbone interact. energy: 2.432 local terms energy: -146.858437 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: 1.199 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: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1049.336430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.336430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.336430 (E_RNA) where: Base-Base interactions energy: -720.431 where: short stacking energy: -323.262 Base-Backbone interact. energy: -1.224 local terms energy: -327.681536 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -76.351 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -92.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1019.721208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.721208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.721208 (E_RNA) where: Base-Base interactions energy: -709.553 where: short stacking energy: -306.217 Base-Backbone interact. energy: -3.287 local terms energy: -306.880829 where: bonds (distance) C4'-P energy: -60.272 bonds (distance) P-C4' energy: -60.961 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -46.212 tors. eta vs tors. theta energy: -81.103 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -952.461075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.461075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.461075 (E_RNA) where: Base-Base interactions energy: -665.710 where: short stacking energy: -265.451 Base-Backbone interact. energy: -2.729 local terms energy: -284.021434 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -69.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -961.064739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.064739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.064739 (E_RNA) where: Base-Base interactions energy: -664.820 where: short stacking energy: -286.010 Base-Backbone interact. energy: -0.097 local terms energy: -296.148201 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -47.868 tors. eta vs tors. theta energy: -78.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -754.130624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.130624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.130624 (E_RNA) where: Base-Base interactions energy: -504.074 where: short stacking energy: -203.583 Base-Backbone interact. energy: -2.538 local terms energy: -247.518321 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -773.216383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.216383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.216383 (E_RNA) where: Base-Base interactions energy: -533.206 where: short stacking energy: -220.068 Base-Backbone interact. energy: -0.947 local terms energy: -239.063114 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -637.026276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.026276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.026276 (E_RNA) where: Base-Base interactions energy: -418.390 where: short stacking energy: -206.023 Base-Backbone interact. energy: 2.884 local terms energy: -221.519996 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -487.599340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.599340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.599340 (E_RNA) where: Base-Base interactions energy: -284.109 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.998 local terms energy: -202.492457 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -520.227919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.227919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.227919 (E_RNA) where: Base-Base interactions energy: -319.012 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.528 local terms energy: -200.688570 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -29.786 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: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -281.644657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.644657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.644657 (E_RNA) where: Base-Base interactions energy: -105.471 where: short stacking energy: -97.908 Base-Backbone interact. energy: -0.763 local terms energy: -175.410816 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -4.374 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: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1062.577005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.577005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.577005 (E_RNA) where: Base-Base interactions energy: -731.526 where: short stacking energy: -326.600 Base-Backbone interact. energy: -2.741 local terms energy: -328.310751 where: bonds (distance) C4'-P energy: -59.931 bonds (distance) P-C4' energy: -57.716 flat angles C4'-P-C4' energy: -71.900 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -90.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1013.987573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.987573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.987573 (E_RNA) where: Base-Base interactions energy: -707.884 where: short stacking energy: -286.660 Base-Backbone interact. energy: -2.587 local terms energy: -303.516811 where: bonds (distance) C4'-P energy: -60.647 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -68.645 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -83.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -964.260150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.260150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.260150 (E_RNA) where: Base-Base interactions energy: -678.378 where: short stacking energy: -261.692 Base-Backbone interact. energy: -1.858 local terms energy: -284.023371 where: bonds (distance) C4'-P energy: -66.337 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -64.403 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -63.652 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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -964.359303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.359303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.359303 (E_RNA) where: Base-Base interactions energy: -664.282 where: short stacking energy: -290.579 Base-Backbone interact. energy: -2.890 local terms energy: -297.187042 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -66.490 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -80.111 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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -790.893287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.893287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.893287 (E_RNA) where: Base-Base interactions energy: -512.227 where: short stacking energy: -227.472 Base-Backbone interact. energy: -1.451 local terms energy: -277.215104 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -65.098 flat angles P-C4'-P energy: -45.078 tors. eta vs tors. theta energy: -43.933 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -776.606325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.606325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.606325 (E_RNA) where: Base-Base interactions energy: -524.288 where: short stacking energy: -210.581 Base-Backbone interact. energy: -1.337 local terms energy: -250.981125 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -51.567 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: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -663.149763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.149763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.149763 (E_RNA) where: Base-Base interactions energy: -422.147 where: short stacking energy: -189.656 Base-Backbone interact. energy: 0.271 local terms energy: -241.273407 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -46.668 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: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -474.816928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.816928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.816928 (E_RNA) where: Base-Base interactions energy: -263.629 where: short stacking energy: -151.563 Base-Backbone interact. energy: -1.310 local terms energy: -209.878155 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -25.022 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: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -493.006679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.006679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.006679 (E_RNA) where: Base-Base interactions energy: -307.937 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.900 local terms energy: -184.169624 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -251.170810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.170810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.170810 (E_RNA) where: Base-Base interactions energy: -102.042 where: short stacking energy: -85.754 Base-Backbone interact. energy: -1.852 local terms energy: -147.276613 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -16.485 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: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1044.080219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.080219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.080219 (E_RNA) where: Base-Base interactions energy: -731.082 where: short stacking energy: -298.241 Base-Backbone interact. energy: -3.178 local terms energy: -309.820971 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -86.350 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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1040.957350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.957350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.957350 (E_RNA) where: Base-Base interactions energy: -726.018 where: short stacking energy: -325.498 Base-Backbone interact. energy: -1.696 local terms energy: -313.243154 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -64.464 flat angles P-C4'-P energy: -49.358 tors. eta vs tors. theta energy: -89.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -990.061663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.061663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.061663 (E_RNA) where: Base-Base interactions energy: -701.875 where: short stacking energy: -289.272 Base-Backbone interact. energy: -1.267 local terms energy: -286.919273 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -60.013 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -79.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -941.151992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.151992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.151992 (E_RNA) where: Base-Base interactions energy: -658.097 where: short stacking energy: -270.381 Base-Backbone interact. energy: -0.987 local terms energy: -282.067449 where: bonds (distance) C4'-P energy: -55.215 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -64.130 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -778.037467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.037467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.037467 (E_RNA) where: Base-Base interactions energy: -526.862 where: short stacking energy: -238.815 Base-Backbone interact. energy: -0.459 local terms energy: -250.717147 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -66.006 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -760.725249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.725249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.725249 (E_RNA) where: Base-Base interactions energy: -504.945 where: short stacking energy: -202.003 Base-Backbone interact. energy: -0.543 local terms energy: -255.237115 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -607.481132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.481132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.481132 (E_RNA) where: Base-Base interactions energy: -384.243 where: short stacking energy: -174.493 Base-Backbone interact. energy: -1.756 local terms energy: -221.482058 where: bonds (distance) C4'-P energy: -59.390 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -450.184809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.184809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.184809 (E_RNA) where: Base-Base interactions energy: -261.288 where: short stacking energy: -130.685 Base-Backbone interact. energy: -1.278 local terms energy: -187.619480 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -501.254178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.254178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.254178 (E_RNA) where: Base-Base interactions energy: -284.750 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.279 local terms energy: -216.225745 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -31.935 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: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -304.685578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.685578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.685578 (E_RNA) where: Base-Base interactions energy: -150.069 where: short stacking energy: -104.156 Base-Backbone interact. energy: 2.136 local terms energy: -156.752156 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -12.053 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: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1049.625546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.625546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.625546 (E_RNA) where: Base-Base interactions energy: -729.997 where: short stacking energy: -287.221 Base-Backbone interact. energy: -2.537 local terms energy: -317.091575 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -70.402 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -84.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1033.342812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.342812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.342812 (E_RNA) where: Base-Base interactions energy: -712.236 where: short stacking energy: -325.447 Base-Backbone interact. energy: -0.828 local terms energy: -320.278966 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -62.409 flat angles C4'-P-C4' energy: -72.495 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -91.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1011.148326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.148326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.148326 (E_RNA) where: Base-Base interactions energy: -718.688 where: short stacking energy: -296.619 Base-Backbone interact. energy: 2.685 local terms energy: -295.145892 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -73.541 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -81.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -948.651332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.651332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.651332 (E_RNA) where: Base-Base interactions energy: -645.897 where: short stacking energy: -268.636 Base-Backbone interact. energy: -1.884 local terms energy: -300.870273 where: bonds (distance) C4'-P energy: -63.937 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -71.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -786.524204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.524204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.524204 (E_RNA) where: Base-Base interactions energy: -542.337 where: short stacking energy: -228.592 Base-Backbone interact. energy: 4.187 local terms energy: -248.374695 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -67.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -755.662517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.662517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.662517 (E_RNA) where: Base-Base interactions energy: -501.187 where: short stacking energy: -215.386 Base-Backbone interact. energy: -1.568 local terms energy: -252.907633 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -637.104418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.104418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.104418 (E_RNA) where: Base-Base interactions energy: -410.521 where: short stacking energy: -185.785 Base-Backbone interact. energy: -0.625 local terms energy: -225.957987 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -505.503880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.503880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.503880 (E_RNA) where: Base-Base interactions energy: -282.803 where: short stacking energy: -140.718 Base-Backbone interact. energy: -1.035 local terms energy: -221.666349 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -476.834781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.834781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.834781 (E_RNA) where: Base-Base interactions energy: -295.474 where: short stacking energy: -145.339 Base-Backbone interact. energy: 2.746 local terms energy: -184.106875 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -255.280757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.280757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.280757 (E_RNA) where: Base-Base interactions energy: -86.428 where: short stacking energy: -60.285 Base-Backbone interact. energy: -0.831 local terms energy: -168.022397 where: bonds (distance) C4'-P energy: -55.993 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -25.152 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: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1031.937216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.937216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.937216 (E_RNA) where: Base-Base interactions energy: -728.217 where: short stacking energy: -292.576 Base-Backbone interact. energy: -0.892 local terms energy: -302.828052 where: bonds (distance) C4'-P energy: -56.161 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -45.667 tors. eta vs tors. theta energy: -78.407 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: 292 Temperature: 0.950000 Total energy: -1047.548188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.548188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.548188 (E_RNA) where: Base-Base interactions energy: -731.587 where: short stacking energy: -322.862 Base-Backbone interact. energy: -1.033 local terms energy: -314.928794 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -45.661 tors. eta vs tors. theta energy: -89.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1007.518020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.518020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.518020 (E_RNA) where: Base-Base interactions energy: -703.599 where: short stacking energy: -304.640 Base-Backbone interact. energy: -2.745 local terms energy: -301.174348 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -65.558 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -84.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -972.219178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.219178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.219178 (E_RNA) where: Base-Base interactions energy: -656.964 where: short stacking energy: -282.230 Base-Backbone interact. energy: -1.058 local terms energy: -314.196901 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -63.160 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -54.776 tors. eta vs tors. theta energy: -83.106 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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -777.483459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.483459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.483459 (E_RNA) where: Base-Base interactions energy: -525.252 where: short stacking energy: -265.217 Base-Backbone interact. energy: -2.854 local terms energy: -249.377446 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -62.177 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -747.734475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.734475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.734475 (E_RNA) where: Base-Base interactions energy: -498.556 where: short stacking energy: -204.071 Base-Backbone interact. energy: -1.189 local terms energy: -247.989279 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -46.611 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: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -515.019595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.019595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.019595 (E_RNA) where: Base-Base interactions energy: -300.505 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.008 local terms energy: -214.506527 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -28.811 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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -579.254792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.254792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.254792 (E_RNA) where: Base-Base interactions energy: -358.599 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.401 local terms energy: -220.254630 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -31.006 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: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -471.280410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.280410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.280410 (E_RNA) where: Base-Base interactions energy: -279.619 where: short stacking energy: -129.342 Base-Backbone interact. energy: 0.374 local terms energy: -192.034827 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -270.334693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.334693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.334693 (E_RNA) where: Base-Base interactions energy: -95.098 where: short stacking energy: -68.252 Base-Backbone interact. energy: 0.436 local terms energy: -175.672769 where: bonds (distance) C4'-P energy: -62.157 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -26.780 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: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1052.486367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.486367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.486367 (E_RNA) where: Base-Base interactions energy: -750.280 where: short stacking energy: -308.069 Base-Backbone interact. energy: -3.056 local terms energy: -299.149779 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -65.395 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -82.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1023.149139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.149139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.149139 (E_RNA) where: Base-Base interactions energy: -704.499 where: short stacking energy: -289.868 Base-Backbone interact. energy: -2.379 local terms energy: -316.270969 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -48.066 tors. eta vs tors. theta energy: -86.502 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: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1015.488675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.488675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.488675 (E_RNA) where: Base-Base interactions energy: -696.685 where: short stacking energy: -305.516 Base-Backbone interact. energy: -0.788 local terms energy: -318.015115 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -61.124 flat angles C4'-P-C4' energy: -65.119 flat angles P-C4'-P energy: -47.856 tors. eta vs tors. theta energy: -87.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -929.124495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.124495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.124495 (E_RNA) where: Base-Base interactions energy: -662.545 where: short stacking energy: -265.737 Base-Backbone interact. energy: -1.800 local terms energy: -264.779931 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -82.428 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: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -779.874142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.874142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.874142 (E_RNA) where: Base-Base interactions energy: -525.422 where: short stacking energy: -216.426 Base-Backbone interact. energy: -2.223 local terms energy: -252.229121 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -56.214 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: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -743.758692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.758692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.758692 (E_RNA) where: Base-Base interactions energy: -489.902 where: short stacking energy: -221.902 Base-Backbone interact. energy: -0.407 local terms energy: -253.450479 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -613.004197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.004197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.004197 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -176.554 Base-Backbone interact. energy: -1.926 local terms energy: -220.857096 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -514.561387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.561387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.561387 (E_RNA) where: Base-Base interactions energy: -299.558 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.571 local terms energy: -214.431924 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -560.986576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.986576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.986576 (E_RNA) where: Base-Base interactions energy: -345.546 where: short stacking energy: -153.279 Base-Backbone interact. energy: 2.811 local terms energy: -218.252156 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -297.646671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.646671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.646671 (E_RNA) where: Base-Base interactions energy: -147.837 where: short stacking energy: -75.233 Base-Backbone interact. energy: -1.246 local terms energy: -148.563425 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: 5.387 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: 294 Temperature: 0.900000 Total energy: -1056.203776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.203776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.203776 (E_RNA) where: Base-Base interactions energy: -737.688 where: short stacking energy: -298.786 Base-Backbone interact. energy: -2.530 local terms energy: -315.985494 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -60.356 flat angles C4'-P-C4' energy: -68.366 flat angles P-C4'-P energy: -53.719 tors. eta vs tors. theta energy: -83.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1036.582505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.582505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.582505 (E_RNA) where: Base-Base interactions energy: -716.155 where: short stacking energy: -307.180 Base-Backbone interact. energy: -0.998 local terms energy: -319.429625 where: bonds (distance) C4'-P energy: -61.723 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -69.102 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -90.793 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: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -993.457511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.457511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.457511 (E_RNA) where: Base-Base interactions energy: -685.995 where: short stacking energy: -306.480 Base-Backbone interact. energy: -1.675 local terms energy: -305.787504 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -62.914 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -92.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -958.143290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.143290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.143290 (E_RNA) where: Base-Base interactions energy: -671.374 where: short stacking energy: -279.266 Base-Backbone interact. energy: -1.205 local terms energy: -285.564875 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -78.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -739.206554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.206554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.206554 (E_RNA) where: Base-Base interactions energy: -493.090 where: short stacking energy: -230.128 Base-Backbone interact. energy: -1.532 local terms energy: -244.584750 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -49.846 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: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -749.852868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.852868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.852868 (E_RNA) where: Base-Base interactions energy: -501.935 where: short stacking energy: -210.439 Base-Backbone interact. energy: -0.749 local terms energy: -247.168559 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -59.136 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -616.168866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.168866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.168866 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -177.343 Base-Backbone interact. energy: -0.709 local terms energy: -222.958970 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -43.121 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -495.592031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.592031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.592031 (E_RNA) where: Base-Base interactions energy: -269.711 where: short stacking energy: -143.034 Base-Backbone interact. energy: -2.123 local terms energy: -223.757992 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -35.090 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: 294 Temperature: 1.300000 Total energy: -519.042618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.042618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.042618 (E_RNA) where: Base-Base interactions energy: -332.949 where: short stacking energy: -141.401 Base-Backbone interact. energy: 0.052 local terms energy: -186.145473 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -297.378738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.378738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.378738 (E_RNA) where: Base-Base interactions energy: -118.490 where: short stacking energy: -94.862 Base-Backbone interact. energy: -1.871 local terms energy: -177.016955 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1062.615448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.615448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.615448 (E_RNA) where: Base-Base interactions energy: -728.412 where: short stacking energy: -306.608 Base-Backbone interact. energy: -2.078 local terms energy: -332.124685 where: bonds (distance) C4'-P energy: -68.615 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -64.501 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -82.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1041.193074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.193074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.193074 (E_RNA) where: Base-Base interactions energy: -720.757 where: short stacking energy: -322.554 Base-Backbone interact. energy: -2.710 local terms energy: -317.725198 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -69.210 flat angles P-C4'-P energy: -47.039 tors. eta vs tors. theta energy: -87.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -996.194420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.194420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.194420 (E_RNA) where: Base-Base interactions energy: -665.548 where: short stacking energy: -305.461 Base-Backbone interact. energy: -1.087 local terms energy: -329.559316 where: bonds (distance) C4'-P energy: -64.262 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -71.279 flat angles P-C4'-P energy: -49.720 tors. eta vs tors. theta energy: -87.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -947.884653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.884653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.884653 (E_RNA) where: Base-Base interactions energy: -646.087 where: short stacking energy: -260.906 Base-Backbone interact. energy: 1.311 local terms energy: -303.108881 where: bonds (distance) C4'-P energy: -63.262 bonds (distance) P-C4' energy: -68.950 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -71.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -733.880593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.880593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.880593 (E_RNA) where: Base-Base interactions energy: -485.634 where: short stacking energy: -238.009 Base-Backbone interact. energy: -1.321 local terms energy: -246.925411 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -64.886 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -56.487 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: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -783.725931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.725931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.725931 (E_RNA) where: Base-Base interactions energy: -518.985 where: short stacking energy: -227.784 Base-Backbone interact. energy: -2.804 local terms energy: -261.936671 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -628.279922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.279922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.279922 (E_RNA) where: Base-Base interactions energy: -382.430 where: short stacking energy: -186.518 Base-Backbone interact. energy: -2.589 local terms energy: -243.260932 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -43.374 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: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -535.843908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.843908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.843908 (E_RNA) where: Base-Base interactions energy: -347.630 where: short stacking energy: -145.034 Base-Backbone interact. energy: 4.669 local terms energy: -192.882442 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -475.302801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.302801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.302801 (E_RNA) where: Base-Base interactions energy: -287.398 where: short stacking energy: -147.941 Base-Backbone interact. energy: 1.861 local terms energy: -189.766334 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -285.510254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.510254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.510254 (E_RNA) where: Base-Base interactions energy: -109.526 where: short stacking energy: -88.485 Base-Backbone interact. energy: 1.414 local terms energy: -177.398241 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1063.783946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.783946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.783946 (E_RNA) where: Base-Base interactions energy: -743.538 where: short stacking energy: -312.559 Base-Backbone interact. energy: -2.591 local terms energy: -317.655108 where: bonds (distance) C4'-P energy: -63.929 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -79.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1031.824660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.824660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.824660 (E_RNA) where: Base-Base interactions energy: -715.989 where: short stacking energy: -323.067 Base-Backbone interact. energy: -1.099 local terms energy: -314.736387 where: bonds (distance) C4'-P energy: -58.538 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -88.083 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -994.581496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.581496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.581496 (E_RNA) where: Base-Base interactions energy: -696.585 where: short stacking energy: -303.823 Base-Backbone interact. energy: 0.121 local terms energy: -298.117762 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -68.105 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -92.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -923.980237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.980237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.980237 (E_RNA) where: Base-Base interactions energy: -646.899 where: short stacking energy: -252.505 Base-Backbone interact. energy: -0.171 local terms energy: -276.910596 where: bonds (distance) C4'-P energy: -55.435 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -822.573709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.573709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.573709 (E_RNA) where: Base-Base interactions energy: -579.454 where: short stacking energy: -243.689 Base-Backbone interact. energy: 1.771 local terms energy: -244.890790 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -55.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -743.022590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.022590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.022590 (E_RNA) where: Base-Base interactions energy: -477.041 where: short stacking energy: -217.021 Base-Backbone interact. energy: -0.487 local terms energy: -265.495230 where: bonds (distance) C4'-P energy: -66.014 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -60.427 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -657.186996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.186996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.186996 (E_RNA) where: Base-Base interactions energy: -439.434 where: short stacking energy: -188.199 Base-Backbone interact. energy: -0.352 local terms energy: -217.401207 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -554.125809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.125809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.125809 (E_RNA) where: Base-Base interactions energy: -336.438 where: short stacking energy: -146.389 Base-Backbone interact. energy: -1.566 local terms energy: -216.122096 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -479.829344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.829344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.829344 (E_RNA) where: Base-Base interactions energy: -278.077 where: short stacking energy: -121.022 Base-Backbone interact. energy: -1.213 local terms energy: -200.538569 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -296.353884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.353884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.353884 (E_RNA) where: Base-Base interactions energy: -118.700 where: short stacking energy: -98.158 Base-Backbone interact. energy: -1.501 local terms energy: -176.152871 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1067.470499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.470499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.470499 (E_RNA) where: Base-Base interactions energy: -737.102 where: short stacking energy: -303.138 Base-Backbone interact. energy: -1.876 local terms energy: -328.492115 where: bonds (distance) C4'-P energy: -62.893 bonds (distance) P-C4' energy: -62.825 flat angles C4'-P-C4' energy: -65.498 flat angles P-C4'-P energy: -48.844 tors. eta vs tors. theta energy: -88.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1043.115081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.115081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.115081 (E_RNA) where: Base-Base interactions energy: -718.843 where: short stacking energy: -307.944 Base-Backbone interact. energy: -2.829 local terms energy: -321.443551 where: bonds (distance) C4'-P energy: -60.282 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -73.232 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -83.274 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: 297 Temperature: 1.000000 Total energy: -1017.848670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.848670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.848670 (E_RNA) where: Base-Base interactions energy: -697.448 where: short stacking energy: -332.577 Base-Backbone interact. energy: -0.613 local terms energy: -319.788330 where: bonds (distance) C4'-P energy: -63.253 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -68.004 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -96.234 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: 297 Temperature: 1.050000 Total energy: -933.800417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.800417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.800417 (E_RNA) where: Base-Base interactions energy: -657.974 where: short stacking energy: -274.618 Base-Backbone interact. energy: -1.203 local terms energy: -274.622985 where: bonds (distance) C4'-P energy: -55.455 bonds (distance) P-C4' energy: -63.183 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -64.722 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -820.739117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.739117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.739117 (E_RNA) where: Base-Base interactions energy: -569.340 where: short stacking energy: -229.895 Base-Backbone interact. energy: -2.598 local terms energy: -248.800964 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -744.697458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.697458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.697458 (E_RNA) where: Base-Base interactions energy: -501.641 where: short stacking energy: -217.365 Base-Backbone interact. energy: 0.481 local terms energy: -243.538068 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -53.959 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: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -627.765541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.765541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.765541 (E_RNA) where: Base-Base interactions energy: -393.107 where: short stacking energy: -183.307 Base-Backbone interact. energy: -0.789 local terms energy: -233.869409 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -566.630824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.630824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.630824 (E_RNA) where: Base-Base interactions energy: -338.155 where: short stacking energy: -143.147 Base-Backbone interact. energy: -1.081 local terms energy: -227.394503 where: bonds (distance) C4'-P energy: -57.873 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -481.006487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.006487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.006487 (E_RNA) where: Base-Base interactions energy: -277.594 where: short stacking energy: -139.164 Base-Backbone interact. energy: 0.470 local terms energy: -203.882879 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -38.480 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -296.147020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.147020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.147020 (E_RNA) where: Base-Base interactions energy: -136.113 where: short stacking energy: -101.175 Base-Backbone interact. energy: -0.829 local terms energy: -159.205688 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1057.162544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.162544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.162544 (E_RNA) where: Base-Base interactions energy: -736.846 where: short stacking energy: -308.553 Base-Backbone interact. energy: -0.352 local terms energy: -319.964758 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -73.065 flat angles P-C4'-P energy: -48.351 tors. eta vs tors. theta energy: -84.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1034.744214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.744214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.744214 (E_RNA) where: Base-Base interactions energy: -729.562 where: short stacking energy: -322.688 Base-Backbone interact. energy: -1.534 local terms energy: -303.648062 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -70.905 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -93.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1006.882145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.882145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.882145 (E_RNA) where: Base-Base interactions energy: -692.265 where: short stacking energy: -313.465 Base-Backbone interact. energy: -0.297 local terms energy: -314.320702 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -87.769 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: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -948.704385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.704385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.704385 (E_RNA) where: Base-Base interactions energy: -668.751 where: short stacking energy: -262.428 Base-Backbone interact. energy: -1.308 local terms energy: -278.645963 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -72.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -821.277842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.277842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.277842 (E_RNA) where: Base-Base interactions energy: -558.060 where: short stacking energy: -225.701 Base-Backbone interact. energy: -1.882 local terms energy: -261.335550 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -59.750 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -755.739953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.739953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.739953 (E_RNA) where: Base-Base interactions energy: -493.663 where: short stacking energy: -192.829 Base-Backbone interact. energy: -0.683 local terms energy: -261.394567 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -70.351 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -654.085395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.085395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.085395 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -191.347 Base-Backbone interact. energy: -3.295 local terms energy: -228.724921 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -39.166 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: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -619.646623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.646623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.646623 (E_RNA) where: Base-Base interactions energy: -411.243 where: short stacking energy: -185.264 Base-Backbone interact. energy: -1.121 local terms energy: -207.283088 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -37.534 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -465.583458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.583458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.583458 (E_RNA) where: Base-Base interactions energy: -253.970 where: short stacking energy: -124.439 Base-Backbone interact. energy: -0.431 local terms energy: -211.182462 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -28.535 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: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -308.807736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.807736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.807736 (E_RNA) where: Base-Base interactions energy: -138.977 where: short stacking energy: -84.079 Base-Backbone interact. energy: 0.238 local terms energy: -170.069147 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: 1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1049.512784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.512784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.512784 (E_RNA) where: Base-Base interactions energy: -727.513 where: short stacking energy: -310.376 Base-Backbone interact. energy: -1.501 local terms energy: -320.498783 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -70.615 flat angles P-C4'-P energy: -46.759 tors. eta vs tors. theta energy: -84.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1038.477412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.477412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.477412 (E_RNA) where: Base-Base interactions energy: -696.684 where: short stacking energy: -305.682 Base-Backbone interact. energy: -3.450 local terms energy: -338.343043 where: bonds (distance) C4'-P energy: -66.657 bonds (distance) P-C4' energy: -63.085 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -97.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1024.874804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.874804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.874804 (E_RNA) where: Base-Base interactions energy: -721.048 where: short stacking energy: -297.871 Base-Backbone interact. energy: -2.429 local terms energy: -301.398221 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -87.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -932.147491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.147491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.147491 (E_RNA) where: Base-Base interactions energy: -647.685 where: short stacking energy: -267.274 Base-Backbone interact. energy: -1.428 local terms energy: -283.033859 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -73.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -860.964901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.964901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.964901 (E_RNA) where: Base-Base interactions energy: -582.378 where: short stacking energy: -253.364 Base-Backbone interact. energy: -1.780 local terms energy: -276.807438 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -65.730 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: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -767.298525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.298525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.298525 (E_RNA) where: Base-Base interactions energy: -500.382 where: short stacking energy: -232.653 Base-Backbone interact. energy: -3.260 local terms energy: -263.656227 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -63.912 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -619.303370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.303370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.303370 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.594 local terms energy: -232.231710 where: bonds (distance) C4'-P energy: -64.676 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -570.267245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.267245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.267245 (E_RNA) where: Base-Base interactions energy: -354.813 where: short stacking energy: -158.575 Base-Backbone interact. energy: -3.021 local terms energy: -212.433931 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -62.376 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -420.454245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.454245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.454245 (E_RNA) where: Base-Base interactions energy: -219.209 where: short stacking energy: -106.707 Base-Backbone interact. energy: 0.454 local terms energy: -201.699152 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -344.822157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.822157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.822157 (E_RNA) where: Base-Base interactions energy: -158.953 where: short stacking energy: -105.921 Base-Backbone interact. energy: 0.071 local terms energy: -185.939510 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1059.086167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.086167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.086167 (E_RNA) where: Base-Base interactions energy: -741.264 where: short stacking energy: -324.011 Base-Backbone interact. energy: 0.752 local terms energy: -318.574227 where: bonds (distance) C4'-P energy: -60.464 bonds (distance) P-C4' energy: -56.931 flat angles C4'-P-C4' energy: -75.987 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -81.844 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: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1041.955134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.955134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.955134 (E_RNA) where: Base-Base interactions energy: -723.336 where: short stacking energy: -347.406 Base-Backbone interact. energy: -0.978 local terms energy: -317.641373 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -64.685 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -94.196 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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1009.191651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.191651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.191651 (E_RNA) where: Base-Base interactions energy: -705.384 where: short stacking energy: -290.200 Base-Backbone interact. energy: -0.000 local terms energy: -303.807221 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -63.667 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -52.364 tors. eta vs tors. theta energy: -80.775 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -947.955909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.955909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.955909 (E_RNA) where: Base-Base interactions energy: -654.459 where: short stacking energy: -281.885 Base-Backbone interact. energy: -1.902 local terms energy: -291.593970 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -64.980 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -73.710 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: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -911.849802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.849802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.849802 (E_RNA) where: Base-Base interactions energy: -627.807 where: short stacking energy: -252.348 Base-Backbone interact. energy: -1.180 local terms energy: -282.862470 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -60.134 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -774.683010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.683010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.683010 (E_RNA) where: Base-Base interactions energy: -518.351 where: short stacking energy: -231.177 Base-Backbone interact. energy: -1.920 local terms energy: -254.411373 where: bonds (distance) C4'-P energy: -56.683 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -60.705 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -59.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -595.627403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.627403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627403 (E_RNA) where: Base-Base interactions energy: -366.148 where: short stacking energy: -153.957 Base-Backbone interact. energy: -1.956 local terms energy: -227.523043 where: bonds (distance) C4'-P energy: -59.394 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -567.491458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.491458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.491458 (E_RNA) where: Base-Base interactions energy: -343.231 where: short stacking energy: -165.910 Base-Backbone interact. energy: -1.178 local terms energy: -223.082160 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -34.651 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -435.725968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.725968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.725968 (E_RNA) where: Base-Base interactions energy: -255.031 where: short stacking energy: -111.495 Base-Backbone interact. energy: -2.063 local terms energy: -178.631604 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -23.871 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: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -309.085222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.085222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.085222 (E_RNA) where: Base-Base interactions energy: -143.401 where: short stacking energy: -87.991 Base-Backbone interact. energy: -1.104 local terms energy: -164.580134 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: 11.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1056.630533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.630533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.630533 (E_RNA) where: Base-Base interactions energy: -741.089 where: short stacking energy: -306.184 Base-Backbone interact. energy: -2.011 local terms energy: -313.530378 where: bonds (distance) C4'-P energy: -64.287 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -85.133 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: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1004.972261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.972261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.972261 (E_RNA) where: Base-Base interactions energy: -690.755 where: short stacking energy: -295.913 Base-Backbone interact. energy: -2.447 local terms energy: -311.770114 where: bonds (distance) C4'-P energy: -61.012 bonds (distance) P-C4' energy: -65.036 flat angles C4'-P-C4' energy: -61.858 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -83.772 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: 301 Temperature: 1.000000 Total energy: -1023.647302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.647302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.647302 (E_RNA) where: Base-Base interactions energy: -695.494 where: short stacking energy: -318.274 Base-Backbone interact. energy: -0.532 local terms energy: -327.621767 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -62.978 flat angles C4'-P-C4' energy: -66.674 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -94.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -958.948212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.948212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.948212 (E_RNA) where: Base-Base interactions energy: -671.569 where: short stacking energy: -288.992 Base-Backbone interact. energy: -3.831 local terms energy: -283.548373 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -62.063 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -81.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -902.010612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.010612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.010612 (E_RNA) where: Base-Base interactions energy: -622.810 where: short stacking energy: -254.461 Base-Backbone interact. energy: -0.258 local terms energy: -278.943304 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -67.373 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: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -779.657479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.657479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.657479 (E_RNA) where: Base-Base interactions energy: -511.434 where: short stacking energy: -219.648 Base-Backbone interact. energy: -1.635 local terms energy: -266.588374 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -593.471407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.471407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471407 (E_RNA) where: Base-Base interactions energy: -361.986 where: short stacking energy: -180.437 Base-Backbone interact. energy: -1.519 local terms energy: -229.966388 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -57.028 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -529.096053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.096053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.096053 (E_RNA) where: Base-Base interactions energy: -306.656 where: short stacking energy: -137.501 Base-Backbone interact. energy: 0.573 local terms energy: -223.013606 where: bonds (distance) C4'-P energy: -58.158 bonds (distance) P-C4' energy: -63.491 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -28.471 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -455.716896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.716896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.716896 (E_RNA) where: Base-Base interactions energy: -257.640 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.889 local terms energy: -197.188132 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -15.181 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -290.360944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.360944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.360944 (E_RNA) where: Base-Base interactions energy: -124.325 where: short stacking energy: -79.979 Base-Backbone interact. energy: -0.531 local terms energy: -165.505320 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -30.732 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: 302 Temperature: 0.900000 Total energy: -1061.844185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.844185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.844185 (E_RNA) where: Base-Base interactions energy: -740.989 where: short stacking energy: -307.595 Base-Backbone interact. energy: -3.239 local terms energy: -317.616397 where: bonds (distance) C4'-P energy: -67.255 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -67.981 flat angles P-C4'-P energy: -46.483 tors. eta vs tors. theta energy: -75.344 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: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1025.321876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.321876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.321876 (E_RNA) where: Base-Base interactions energy: -706.925 where: short stacking energy: -292.983 Base-Backbone interact. energy: -3.507 local terms energy: -314.890281 where: bonds (distance) C4'-P energy: -62.399 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -70.065 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -87.326 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -988.716735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.716735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.716735 (E_RNA) where: Base-Base interactions energy: -668.335 where: short stacking energy: -305.368 Base-Backbone interact. energy: -1.032 local terms energy: -319.349550 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -58.388 flat angles C4'-P-C4' energy: -66.005 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -85.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -987.100682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.100682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.100682 (E_RNA) where: Base-Base interactions energy: -699.237 where: short stacking energy: -290.611 Base-Backbone interact. energy: -3.048 local terms energy: -284.816287 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -66.471 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -84.278 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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -934.393680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.393680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.393680 (E_RNA) where: Base-Base interactions energy: -644.481 where: short stacking energy: -272.167 Base-Backbone interact. energy: 0.830 local terms energy: -290.743031 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -61.847 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -73.190 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: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -755.258942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.258942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.258942 (E_RNA) where: Base-Base interactions energy: -520.115 where: short stacking energy: -210.949 Base-Backbone interact. energy: -0.208 local terms energy: -234.936395 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -41.166 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -571.730575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.730575 (E_RNA) where: Base-Base interactions energy: -362.769 where: short stacking energy: -180.348 Base-Backbone interact. energy: 0.252 local terms energy: -209.213065 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -590.846160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.846160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.846160 (E_RNA) where: Base-Base interactions energy: -358.926 where: short stacking energy: -181.142 Base-Backbone interact. energy: 1.045 local terms energy: -232.965308 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -429.696892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.696892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.696892 (E_RNA) where: Base-Base interactions energy: -244.971 where: short stacking energy: -136.158 Base-Backbone interact. energy: 0.540 local terms energy: -185.265571 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -13.118 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: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -277.274515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.274515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.274515 (E_RNA) where: Base-Base interactions energy: -135.373 where: short stacking energy: -81.260 Base-Backbone interact. energy: 5.111 local terms energy: -147.012033 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: 5.037 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: 303 Temperature: 0.900000 Total energy: -1069.840383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.840383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.840383 (E_RNA) where: Base-Base interactions energy: -766.148 where: short stacking energy: -317.435 Base-Backbone interact. energy: -2.575 local terms energy: -301.118209 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -66.941 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -80.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1023.169160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.169160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.169160 (E_RNA) where: Base-Base interactions energy: -691.706 where: short stacking energy: -310.701 Base-Backbone interact. energy: -2.748 local terms energy: -328.715775 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -72.457 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -96.215 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: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1007.778997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.778997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.778997 (E_RNA) where: Base-Base interactions energy: -708.941 where: short stacking energy: -326.459 Base-Backbone interact. energy: -1.740 local terms energy: -297.097595 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -90.113 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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -995.103600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.103600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.103600 (E_RNA) where: Base-Base interactions energy: -693.931 where: short stacking energy: -282.415 Base-Backbone interact. energy: -1.649 local terms energy: -299.522975 where: bonds (distance) C4'-P energy: -58.018 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -84.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -913.612829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.612829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.612829 (E_RNA) where: Base-Base interactions energy: -627.296 where: short stacking energy: -266.168 Base-Backbone interact. energy: 2.946 local terms energy: -289.262234 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -67.724 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -76.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -739.520428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.520428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.520428 (E_RNA) where: Base-Base interactions energy: -472.397 where: short stacking energy: -198.506 Base-Backbone interact. energy: -2.277 local terms energy: -264.846524 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -65.061 flat angles C4'-P-C4' energy: -65.402 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -43.394 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -568.739716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739716 (E_RNA) where: Base-Base interactions energy: -343.516 where: short stacking energy: -157.678 Base-Backbone interact. energy: 0.689 local terms energy: -225.912972 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -549.655276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.655276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.655276 (E_RNA) where: Base-Base interactions energy: -328.837 where: short stacking energy: -156.240 Base-Backbone interact. energy: -2.360 local terms energy: -218.457672 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -430.043193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.043193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.043193 (E_RNA) where: Base-Base interactions energy: -244.085 where: short stacking energy: -113.858 Base-Backbone interact. energy: 0.056 local terms energy: -186.015062 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -287.399197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.399197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.399197 (E_RNA) where: Base-Base interactions energy: -123.148 where: short stacking energy: -87.375 Base-Backbone interact. energy: 2.279 local terms energy: -166.530636 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1076.651590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.651590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.651590 (E_RNA) where: Base-Base interactions energy: -751.948 where: short stacking energy: -305.778 Base-Backbone interact. energy: -3.723 local terms energy: -320.980626 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -66.725 flat angles C4'-P-C4' energy: -73.753 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -85.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1030.018101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.018101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.018101 (E_RNA) where: Base-Base interactions energy: -702.642 where: short stacking energy: -318.881 Base-Backbone interact. energy: -1.896 local terms energy: -325.480166 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -64.942 flat angles C4'-P-C4' energy: -63.486 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -97.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -997.233528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.233528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.233528 (E_RNA) where: Base-Base interactions energy: -698.469 where: short stacking energy: -281.515 Base-Backbone interact. energy: -1.431 local terms energy: -297.333337 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -64.707 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -74.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -963.798854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.798854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.798854 (E_RNA) where: Base-Base interactions energy: -654.133 where: short stacking energy: -279.802 Base-Backbone interact. energy: -2.238 local terms energy: -307.427266 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -79.521 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: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -907.338051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.338051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.338051 (E_RNA) where: Base-Base interactions energy: -626.536 where: short stacking energy: -274.066 Base-Backbone interact. energy: 1.382 local terms energy: -282.184104 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -46.326 tors. eta vs tors. theta energy: -68.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -778.141709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.141709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.141709 (E_RNA) where: Base-Base interactions energy: -518.785 where: short stacking energy: -249.365 Base-Backbone interact. energy: -0.411 local terms energy: -258.946636 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -55.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -628.710278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.710278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.710278 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -184.167 Base-Backbone interact. energy: 0.392 local terms energy: -214.213932 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -33.375 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -531.259593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.259593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.259593 (E_RNA) where: Base-Base interactions energy: -326.487 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.698 local terms energy: -204.074669 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -481.120200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.120200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.120200 (E_RNA) where: Base-Base interactions energy: -282.876 where: short stacking energy: -138.176 Base-Backbone interact. energy: 1.151 local terms energy: -199.395216 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -27.221 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: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -321.575027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.575027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.575027 (E_RNA) where: Base-Base interactions energy: -166.703 where: short stacking energy: -110.260 Base-Backbone interact. energy: -0.023 local terms energy: -154.849192 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -28.737 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: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1051.518723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.518723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.518723 (E_RNA) where: Base-Base interactions energy: -735.757 where: short stacking energy: -299.011 Base-Backbone interact. energy: -3.861 local terms energy: -311.901001 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -63.261 flat angles C4'-P-C4' energy: -66.239 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -77.218 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: 305 Temperature: 0.950000 Total energy: -1038.447205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.447205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.447205 (E_RNA) where: Base-Base interactions energy: -722.811 where: short stacking energy: -301.591 Base-Backbone interact. energy: -3.594 local terms energy: -312.041461 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -89.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1003.337149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.337149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.337149 (E_RNA) where: Base-Base interactions energy: -684.565 where: short stacking energy: -305.080 Base-Backbone interact. energy: 2.305 local terms energy: -321.076556 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -63.427 flat angles C4'-P-C4' energy: -66.267 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -95.613 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -973.730655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.730655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.730655 (E_RNA) where: Base-Base interactions energy: -682.380 where: short stacking energy: -296.184 Base-Backbone interact. energy: -0.302 local terms energy: -291.048571 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -61.404 flat angles C4'-P-C4' energy: -62.362 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -76.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -883.209991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.209991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.209991 (E_RNA) where: Base-Base interactions energy: -623.641 where: short stacking energy: -254.027 Base-Backbone interact. energy: 0.438 local terms energy: -260.006575 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -69.010 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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -772.233362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.233362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.233362 (E_RNA) where: Base-Base interactions energy: -522.607 where: short stacking energy: -215.584 Base-Backbone interact. energy: -1.550 local terms energy: -248.075905 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -55.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -627.059895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.059895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.059895 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -186.052 Base-Backbone interact. energy: 3.268 local terms energy: -224.729942 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -34.934 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -557.092469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.092469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.092469 (E_RNA) where: Base-Base interactions energy: -318.947 where: short stacking energy: -143.006 Base-Backbone interact. energy: 1.536 local terms energy: -239.680944 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -488.738171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.738171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.738171 (E_RNA) where: Base-Base interactions energy: -292.527 where: short stacking energy: -126.036 Base-Backbone interact. energy: 1.281 local terms energy: -197.492075 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -11.150 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: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -318.922340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.922340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.922340 (E_RNA) where: Base-Base interactions energy: -141.846 where: short stacking energy: -92.498 Base-Backbone interact. energy: 3.163 local terms energy: -180.239415 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -13.435 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: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1063.756629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.756629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.756629 (E_RNA) where: Base-Base interactions energy: -742.315 where: short stacking energy: -297.263 Base-Backbone interact. energy: -0.893 local terms energy: -320.548737 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -70.171 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -83.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1029.364179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.364179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.364179 (E_RNA) where: Base-Base interactions energy: -723.076 where: short stacking energy: -285.478 Base-Backbone interact. energy: -0.765 local terms energy: -305.523591 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -62.429 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -74.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -998.190394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.190394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.190394 (E_RNA) where: Base-Base interactions energy: -694.601 where: short stacking energy: -307.987 Base-Backbone interact. energy: -1.554 local terms energy: -302.035390 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -68.173 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -91.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -946.146432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.146432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.146432 (E_RNA) where: Base-Base interactions energy: -650.093 where: short stacking energy: -277.885 Base-Backbone interact. energy: -0.909 local terms energy: -295.144623 where: bonds (distance) C4'-P energy: -57.267 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -63.548 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -75.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -854.003985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.003985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.003985 (E_RNA) where: Base-Base interactions energy: -605.950 where: short stacking energy: -261.367 Base-Backbone interact. energy: 3.470 local terms energy: -251.523766 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -59.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -782.124319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.124319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.124319 (E_RNA) where: Base-Base interactions energy: -525.271 where: short stacking energy: -229.641 Base-Backbone interact. energy: -0.875 local terms energy: -255.978893 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -606.716723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.716723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.716723 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -187.497 Base-Backbone interact. energy: 1.343 local terms energy: -204.616417 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -594.001579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.001579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001579 (E_RNA) where: Base-Base interactions energy: -371.623 where: short stacking energy: -169.959 Base-Backbone interact. energy: -1.567 local terms energy: -220.811271 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -478.387637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.387637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.387637 (E_RNA) where: Base-Base interactions energy: -278.553 where: short stacking energy: -125.570 Base-Backbone interact. energy: 2.694 local terms energy: -202.528879 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -20.957 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: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -255.763090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.763090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.763090 (E_RNA) where: Base-Base interactions energy: -92.925 where: short stacking energy: -61.109 Base-Backbone interact. energy: -0.753 local terms energy: -162.084290 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: 5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1061.062104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.062104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.062104 (E_RNA) where: Base-Base interactions energy: -731.380 where: short stacking energy: -302.685 Base-Backbone interact. energy: -0.207 local terms energy: -329.474878 where: bonds (distance) C4'-P energy: -61.608 bonds (distance) P-C4' energy: -64.862 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -84.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1014.175721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.175721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.175721 (E_RNA) where: Base-Base interactions energy: -713.583 where: short stacking energy: -299.948 Base-Backbone interact. energy: -2.570 local terms energy: -298.022830 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -74.064 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -73.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -989.544461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.544461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.544461 (E_RNA) where: Base-Base interactions energy: -657.452 where: short stacking energy: -307.978 Base-Backbone interact. energy: -1.996 local terms energy: -330.096542 where: bonds (distance) C4'-P energy: -64.500 bonds (distance) P-C4' energy: -62.458 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -90.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -978.036699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.036699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.036699 (E_RNA) where: Base-Base interactions energy: -670.956 where: short stacking energy: -286.752 Base-Backbone interact. energy: -0.848 local terms energy: -306.232633 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -67.916 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -85.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -901.176115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.176115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.176115 (E_RNA) where: Base-Base interactions energy: -607.052 where: short stacking energy: -267.944 Base-Backbone interact. energy: -1.015 local terms energy: -293.108973 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -69.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -740.201146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.201146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.201146 (E_RNA) where: Base-Base interactions energy: -488.883 where: short stacking energy: -210.645 Base-Backbone interact. energy: -0.602 local terms energy: -250.715760 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -64.395 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -623.023223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.023223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.023223 (E_RNA) where: Base-Base interactions energy: -410.637 where: short stacking energy: -181.576 Base-Backbone interact. energy: -0.403 local terms energy: -211.983287 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -34.835 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: 307 Temperature: 1.250000 Total energy: -547.029327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.029327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.029327 (E_RNA) where: Base-Base interactions energy: -341.071 where: short stacking energy: -151.558 Base-Backbone interact. energy: 0.820 local terms energy: -206.777926 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -33.962 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -489.461970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.461970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.461970 (E_RNA) where: Base-Base interactions energy: -285.239 where: short stacking energy: -117.126 Base-Backbone interact. energy: -1.506 local terms energy: -202.716499 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -254.895755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.895755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.895755 (E_RNA) where: Base-Base interactions energy: -76.686 where: short stacking energy: -58.978 Base-Backbone interact. energy: -1.310 local terms energy: -176.899631 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -34.846 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: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1049.818085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.818085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.818085 (E_RNA) where: Base-Base interactions energy: -751.167 where: short stacking energy: -300.782 Base-Backbone interact. energy: -2.111 local terms energy: -296.540895 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -45.024 tors. eta vs tors. theta energy: -79.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1041.618975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.618975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.618975 (E_RNA) where: Base-Base interactions energy: -724.259 where: short stacking energy: -309.638 Base-Backbone interact. energy: 0.568 local terms energy: -317.927645 where: bonds (distance) C4'-P energy: -66.261 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -71.726 flat angles P-C4'-P energy: -46.828 tors. eta vs tors. theta energy: -77.073 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -996.254700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.254700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.254700 (E_RNA) where: Base-Base interactions energy: -689.983 where: short stacking energy: -294.259 Base-Backbone interact. energy: -0.368 local terms energy: -305.904041 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -68.484 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -86.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -964.881460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.881460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.881460 (E_RNA) where: Base-Base interactions energy: -654.665 where: short stacking energy: -301.344 Base-Backbone interact. energy: -4.895 local terms energy: -305.322252 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -64.591 flat angles P-C4'-P energy: -50.213 tors. eta vs tors. theta energy: -88.113 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: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -885.732590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.732590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.732590 (E_RNA) where: Base-Base interactions energy: -606.310 where: short stacking energy: -267.322 Base-Backbone interact. energy: -0.268 local terms energy: -279.154681 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -46.577 tors. eta vs tors. theta energy: -77.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -693.767907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.767907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.767907 (E_RNA) where: Base-Base interactions energy: -470.280 where: short stacking energy: -204.466 Base-Backbone interact. energy: -0.834 local terms energy: -222.654271 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -591.230791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.230791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.230791 (E_RNA) where: Base-Base interactions energy: -369.087 where: short stacking energy: -173.111 Base-Backbone interact. energy: 2.036 local terms energy: -224.179881 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -61.428 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -511.867722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.867722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.867722 (E_RNA) where: Base-Base interactions energy: -303.934 where: short stacking energy: -162.400 Base-Backbone interact. energy: -1.731 local terms energy: -206.202595 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -501.994428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.994428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.994428 (E_RNA) where: Base-Base interactions energy: -307.968 where: short stacking energy: -162.726 Base-Backbone interact. energy: 0.747 local terms energy: -194.773993 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -58.204 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -275.182594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.182594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.182594 (E_RNA) where: Base-Base interactions energy: -121.944 where: short stacking energy: -76.605 Base-Backbone interact. energy: 7.369 local terms energy: -160.607423 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -29.370 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1048.059068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.059068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.059068 (E_RNA) where: Base-Base interactions energy: -725.246 where: short stacking energy: -281.080 Base-Backbone interact. energy: -2.562 local terms energy: -320.251507 where: bonds (distance) C4'-P energy: -58.506 bonds (distance) P-C4' energy: -66.301 flat angles C4'-P-C4' energy: -66.759 flat angles P-C4'-P energy: -46.381 tors. eta vs tors. theta energy: -82.305 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -981.791744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.791744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.791744 (E_RNA) where: Base-Base interactions energy: -689.361 where: short stacking energy: -290.742 Base-Backbone interact. energy: -1.465 local terms energy: -290.966323 where: bonds (distance) C4'-P energy: -56.063 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -67.833 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -76.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1000.065023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.065023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.065023 (E_RNA) where: Base-Base interactions energy: -698.817 where: short stacking energy: -263.472 Base-Backbone interact. energy: -1.416 local terms energy: -299.832071 where: bonds (distance) C4'-P energy: -62.786 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -67.492 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -73.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -967.522454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.522454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.522454 (E_RNA) where: Base-Base interactions energy: -668.578 where: short stacking energy: -311.663 Base-Backbone interact. energy: 1.919 local terms energy: -300.863111 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -90.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -869.033304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.033304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.033304 (E_RNA) where: Base-Base interactions energy: -591.346 where: short stacking energy: -264.482 Base-Backbone interact. energy: -1.482 local terms energy: -276.205085 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -67.221 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -74.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -654.692183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.692183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.692183 (E_RNA) where: Base-Base interactions energy: -402.499 where: short stacking energy: -192.310 Base-Backbone interact. energy: -1.474 local terms energy: -250.719222 where: bonds (distance) C4'-P energy: -63.018 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -648.767090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.767090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.767090 (E_RNA) where: Base-Base interactions energy: -393.513 where: short stacking energy: -177.417 Base-Backbone interact. energy: -2.109 local terms energy: -253.145139 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -65.566 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -496.132376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.132376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.132376 (E_RNA) where: Base-Base interactions energy: -279.718 where: short stacking energy: -146.494 Base-Backbone interact. energy: 0.256 local terms energy: -216.670011 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -561.644607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.644607 (E_RNA) where: Base-Base interactions energy: -345.601 where: short stacking energy: -176.093 Base-Backbone interact. energy: 0.436 local terms energy: -216.479390 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -272.019254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.019254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.019254 (E_RNA) where: Base-Base interactions energy: -121.661 where: short stacking energy: -89.427 Base-Backbone interact. energy: -0.104 local terms energy: -150.254902 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: 6.449 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: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1050.073918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.073918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.073918 (E_RNA) where: Base-Base interactions energy: -719.791 where: short stacking energy: -298.442 Base-Backbone interact. energy: -3.507 local terms energy: -326.775858 where: bonds (distance) C4'-P energy: -61.188 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -62.002 flat angles P-C4'-P energy: -48.825 tors. eta vs tors. theta energy: -90.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1032.068143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.068143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.068143 (E_RNA) where: Base-Base interactions energy: -729.829 where: short stacking energy: -302.070 Base-Backbone interact. energy: -0.975 local terms energy: -301.264074 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -62.716 flat angles C4'-P-C4' energy: -68.541 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -77.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1011.242896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.242896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.242896 (E_RNA) where: Base-Base interactions energy: -723.906 where: short stacking energy: -303.480 Base-Backbone interact. energy: 2.920 local terms energy: -290.256753 where: bonds (distance) C4'-P energy: -61.631 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -63.519 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -79.314 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -971.946365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.946365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.946365 (E_RNA) where: Base-Base interactions energy: -653.145 where: short stacking energy: -302.281 Base-Backbone interact. energy: -0.710 local terms energy: -318.091262 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -63.420 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -89.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -883.141933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.141933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.141933 (E_RNA) where: Base-Base interactions energy: -603.246 where: short stacking energy: -261.271 Base-Backbone interact. energy: -0.264 local terms energy: -279.631162 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -64.940 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -64.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -703.827019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.827019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.827019 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -196.402 Base-Backbone interact. energy: -0.547 local terms energy: -261.522609 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -598.466982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.466982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.466982 (E_RNA) where: Base-Base interactions energy: -376.419 where: short stacking energy: -171.806 Base-Backbone interact. energy: -2.644 local terms energy: -219.403883 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -64.286 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -502.529812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.529812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.529812 (E_RNA) where: Base-Base interactions energy: -319.528 where: short stacking energy: -152.368 Base-Backbone interact. energy: 2.158 local terms energy: -185.159402 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -465.816702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.816702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.816702 (E_RNA) where: Base-Base interactions energy: -275.078 where: short stacking energy: -133.594 Base-Backbone interact. energy: 1.232 local terms energy: -191.971141 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -279.954251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.954251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.954251 (E_RNA) where: Base-Base interactions energy: -111.562 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.286 local terms energy: -168.106610 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: 9.939 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: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1062.665000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.665000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.665000 (E_RNA) where: Base-Base interactions energy: -740.208 where: short stacking energy: -307.784 Base-Backbone interact. energy: -2.017 local terms energy: -320.440092 where: bonds (distance) C4'-P energy: -57.894 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -70.484 flat angles P-C4'-P energy: -44.307 tors. eta vs tors. theta energy: -90.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1031.147891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.147891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.147891 (E_RNA) where: Base-Base interactions energy: -705.522 where: short stacking energy: -300.306 Base-Backbone interact. energy: -2.722 local terms energy: -322.903543 where: bonds (distance) C4'-P energy: -65.230 bonds (distance) P-C4' energy: -60.849 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -83.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1004.624441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.624441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.624441 (E_RNA) where: Base-Base interactions energy: -700.704 where: short stacking energy: -290.720 Base-Backbone interact. energy: 1.544 local terms energy: -305.463833 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -61.425 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -49.738 tors. eta vs tors. theta energy: -78.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -954.503542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.503542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.503542 (E_RNA) where: Base-Base interactions energy: -667.656 where: short stacking energy: -311.683 Base-Backbone interact. energy: 1.569 local terms energy: -288.416872 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -57.509 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -46.050 tors. eta vs tors. theta energy: -83.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -872.440073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.440073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.440073 (E_RNA) where: Base-Base interactions energy: -602.931 where: short stacking energy: -261.433 Base-Backbone interact. energy: -2.381 local terms energy: -267.127733 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -63.412 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: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -685.406102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.406102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.406102 (E_RNA) where: Base-Base interactions energy: -435.907 where: short stacking energy: -194.487 Base-Backbone interact. energy: 2.441 local terms energy: -251.940450 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -43.575 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: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -600.327280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327280 (E_RNA) where: Base-Base interactions energy: -383.594 where: short stacking energy: -171.283 Base-Backbone interact. energy: 1.018 local terms energy: -217.751027 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -20.100 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: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -507.111994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.111994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.111994 (E_RNA) where: Base-Base interactions energy: -294.998 where: short stacking energy: -141.044 Base-Backbone interact. energy: -0.874 local terms energy: -211.239705 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -18.803 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: 311 Temperature: 1.300000 Total energy: -523.304719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.304719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.304719 (E_RNA) where: Base-Base interactions energy: -332.177 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.914 local terms energy: -190.213755 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -59.569 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -308.211514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.211514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.211514 (E_RNA) where: Base-Base interactions energy: -121.505 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.156 local terms energy: -186.550297 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1055.061942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.061942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.061942 (E_RNA) where: Base-Base interactions energy: -739.186 where: short stacking energy: -311.628 Base-Backbone interact. energy: -1.510 local terms energy: -314.366126 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -89.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1001.968372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.968372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.968372 (E_RNA) where: Base-Base interactions energy: -696.210 where: short stacking energy: -290.046 Base-Backbone interact. energy: -1.701 local terms energy: -304.057141 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -63.232 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -84.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1010.853500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.853500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.853500 (E_RNA) where: Base-Base interactions energy: -718.793 where: short stacking energy: -291.560 Base-Backbone interact. energy: -1.380 local terms energy: -290.680060 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -79.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -972.592971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.592971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.592971 (E_RNA) where: Base-Base interactions energy: -679.059 where: short stacking energy: -289.121 Base-Backbone interact. energy: -1.946 local terms energy: -291.587568 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -67.805 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -80.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -863.304466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.304466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.304466 (E_RNA) where: Base-Base interactions energy: -565.568 where: short stacking energy: -236.286 Base-Backbone interact. energy: -1.350 local terms energy: -296.386285 where: bonds (distance) C4'-P energy: -59.219 bonds (distance) P-C4' energy: -60.910 flat angles C4'-P-C4' energy: -64.073 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -68.568 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: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -729.097823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.097823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.097823 (E_RNA) where: Base-Base interactions energy: -465.336 where: short stacking energy: -222.985 Base-Backbone interact. energy: 2.826 local terms energy: -266.588472 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -620.327028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.327028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.327028 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -181.499 Base-Backbone interact. energy: -0.903 local terms energy: -214.287749 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -33.976 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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -537.304945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.304945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.304945 (E_RNA) where: Base-Base interactions energy: -320.282 where: short stacking energy: -134.280 Base-Backbone interact. energy: 3.364 local terms energy: -220.387297 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -24.098 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: 312 Temperature: 1.300000 Total energy: -539.120858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.120858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.120858 (E_RNA) where: Base-Base interactions energy: -343.734 where: short stacking energy: -179.384 Base-Backbone interact. energy: 0.234 local terms energy: -195.620928 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -301.456406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.456406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.456406 (E_RNA) where: Base-Base interactions energy: -132.637 where: short stacking energy: -83.800 Base-Backbone interact. energy: 1.110 local terms energy: -169.929121 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: 2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1054.341499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.341499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.341499 (E_RNA) where: Base-Base interactions energy: -730.743 where: short stacking energy: -308.791 Base-Backbone interact. energy: -1.272 local terms energy: -322.326942 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -73.376 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -88.690 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: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1042.308174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.308174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.308174 (E_RNA) where: Base-Base interactions energy: -744.223 where: short stacking energy: -308.938 Base-Backbone interact. energy: -1.989 local terms energy: -296.095683 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -64.596 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -75.145 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: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1007.082493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.082493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.082493 (E_RNA) where: Base-Base interactions energy: -714.806 where: short stacking energy: -281.672 Base-Backbone interact. energy: -4.314 local terms energy: -287.961545 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -83.458 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1000.000529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.000529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.000529 (E_RNA) where: Base-Base interactions energy: -695.542 where: short stacking energy: -300.511 Base-Backbone interact. energy: -0.792 local terms energy: -303.667480 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -92.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -855.946665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.946665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.946665 (E_RNA) where: Base-Base interactions energy: -573.623 where: short stacking energy: -244.532 Base-Backbone interact. energy: 3.269 local terms energy: -285.592244 where: bonds (distance) C4'-P energy: -60.296 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -70.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -712.344370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.344370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.344370 (E_RNA) where: Base-Base interactions energy: -457.969 where: short stacking energy: -201.629 Base-Backbone interact. energy: 2.225 local terms energy: -256.600729 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -46.290 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: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -623.494282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.494282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.494282 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -191.359 Base-Backbone interact. energy: -1.926 local terms energy: -198.330425 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -545.515878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.515878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.515878 (E_RNA) where: Base-Base interactions energy: -330.297 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.272 local terms energy: -214.947483 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -522.120376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.120376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.120376 (E_RNA) where: Base-Base interactions energy: -326.361 where: short stacking energy: -163.188 Base-Backbone interact. energy: -1.218 local terms energy: -194.541421 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -317.605957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.605957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.605957 (E_RNA) where: Base-Base interactions energy: -146.423 where: short stacking energy: -87.294 Base-Backbone interact. energy: -0.761 local terms energy: -170.422301 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: 4.323 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: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1055.670841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.670841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.670841 (E_RNA) where: Base-Base interactions energy: -741.702 where: short stacking energy: -308.670 Base-Backbone interact. energy: -1.265 local terms energy: -312.703436 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -89.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1034.251277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.251277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.251277 (E_RNA) where: Base-Base interactions energy: -725.308 where: short stacking energy: -302.663 Base-Backbone interact. energy: -2.698 local terms energy: -306.245761 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -66.290 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -75.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -996.332482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.332482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.332482 (E_RNA) where: Base-Base interactions energy: -699.665 where: short stacking energy: -276.535 Base-Backbone interact. energy: -1.846 local terms energy: -294.821661 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -79.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -995.861175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.861175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.861175 (E_RNA) where: Base-Base interactions energy: -687.079 where: short stacking energy: -308.185 Base-Backbone interact. energy: -2.265 local terms energy: -306.517024 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -88.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -871.287412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.287412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.287412 (E_RNA) where: Base-Base interactions energy: -606.902 where: short stacking energy: -268.902 Base-Backbone interact. energy: -0.316 local terms energy: -264.069187 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -65.271 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -73.011 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: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -702.210427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.210427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.210427 (E_RNA) where: Base-Base interactions energy: -442.516 where: short stacking energy: -210.491 Base-Backbone interact. energy: 0.872 local terms energy: -260.566304 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -65.830 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -49.253 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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -633.150075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.150075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.150075 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -187.480 Base-Backbone interact. energy: 1.177 local terms energy: -229.364325 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -39.465 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: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -562.056970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.056970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.056970 (E_RNA) where: Base-Base interactions energy: -347.857 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.342 local terms energy: -213.857260 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -343.632397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.632397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.632397 (E_RNA) where: Base-Base interactions energy: -142.158 where: short stacking energy: -88.565 Base-Backbone interact. energy: -1.269 local terms energy: -200.205020 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -63.001 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: 1.008 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: 314 Temperature: 1.350000 Total energy: -486.977305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.977305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.977305 (E_RNA) where: Base-Base interactions energy: -284.576 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.314 local terms energy: -202.086592 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1060.907643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.907643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.907643 (E_RNA) where: Base-Base interactions energy: -739.191 where: short stacking energy: -308.077 Base-Backbone interact. energy: -0.949 local terms energy: -320.767839 where: bonds (distance) C4'-P energy: -67.301 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -93.966 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1018.435249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.435249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.435249 (E_RNA) where: Base-Base interactions energy: -705.255 where: short stacking energy: -277.823 Base-Backbone interact. energy: 1.269 local terms energy: -314.449365 where: bonds (distance) C4'-P energy: -63.564 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -66.412 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -78.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -998.737939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.737939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.737939 (E_RNA) where: Base-Base interactions energy: -691.450 where: short stacking energy: -279.352 Base-Backbone interact. energy: -2.338 local terms energy: -304.950451 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -65.262 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -992.491540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.491540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.491540 (E_RNA) where: Base-Base interactions energy: -680.507 where: short stacking energy: -306.748 Base-Backbone interact. energy: -1.278 local terms energy: -310.706203 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -60.011 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -86.696 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -859.306293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.306293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.306293 (E_RNA) where: Base-Base interactions energy: -575.060 where: short stacking energy: -262.457 Base-Backbone interact. energy: -0.621 local terms energy: -283.626058 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -80.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -714.667751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.667751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.667751 (E_RNA) where: Base-Base interactions energy: -466.422 where: short stacking energy: -216.862 Base-Backbone interact. energy: 1.550 local terms energy: -249.796279 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -63.871 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -53.867 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -616.804878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.804878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.804878 (E_RNA) where: Base-Base interactions energy: -392.431 where: short stacking energy: -165.642 Base-Backbone interact. energy: -1.293 local terms energy: -223.080798 where: bonds (distance) C4'-P energy: -55.771 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -578.580357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.580357 (E_RNA) where: Base-Base interactions energy: -345.538 where: short stacking energy: -161.009 Base-Backbone interact. energy: -3.222 local terms energy: -229.820689 where: bonds (distance) C4'-P energy: -61.876 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -27.787 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: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -365.955071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.955071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.955071 (E_RNA) where: Base-Base interactions energy: -174.931 where: short stacking energy: -101.831 Base-Backbone interact. energy: -0.473 local terms energy: -190.550688 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -484.022535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.022535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.022535 (E_RNA) where: Base-Base interactions energy: -282.073 where: short stacking energy: -125.858 Base-Backbone interact. energy: -0.015 local terms energy: -201.934156 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1066.502257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.502257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.502257 (E_RNA) where: Base-Base interactions energy: -744.151 where: short stacking energy: -318.678 Base-Backbone interact. energy: -3.224 local terms energy: -319.127362 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -67.080 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -89.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1036.184260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.184260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.184260 (E_RNA) where: Base-Base interactions energy: -729.827 where: short stacking energy: -292.918 Base-Backbone interact. energy: -1.693 local terms energy: -304.663813 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -84.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -994.006762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.006762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.006762 (E_RNA) where: Base-Base interactions energy: -678.031 where: short stacking energy: -314.377 Base-Backbone interact. energy: 0.791 local terms energy: -316.766180 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -70.811 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -92.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -978.484080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.484080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.484080 (E_RNA) where: Base-Base interactions energy: -691.628 where: short stacking energy: -270.437 Base-Backbone interact. energy: -2.882 local terms energy: -283.974519 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -68.041 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -70.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -887.757229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.757229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.757229 (E_RNA) where: Base-Base interactions energy: -604.339 where: short stacking energy: -255.355 Base-Backbone interact. energy: -4.035 local terms energy: -279.383089 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -71.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -718.693867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.693867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.693867 (E_RNA) where: Base-Base interactions energy: -466.453 where: short stacking energy: -202.531 Base-Backbone interact. energy: -1.337 local terms energy: -250.903796 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -628.386844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.386844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.386844 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -189.247 Base-Backbone interact. energy: -0.744 local terms energy: -230.070621 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -34.305 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: 316 Temperature: 1.250000 Total energy: -604.415271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.415271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.415271 (E_RNA) where: Base-Base interactions energy: -372.606 where: short stacking energy: -174.661 Base-Backbone interact. energy: 1.769 local terms energy: -233.577627 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -471.074144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.074144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.074144 (E_RNA) where: Base-Base interactions energy: -273.594 where: short stacking energy: -141.589 Base-Backbone interact. energy: 0.667 local terms energy: -198.146427 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -58.127 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -21.879 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: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -344.927122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.927122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.927122 (E_RNA) where: Base-Base interactions energy: -163.817 where: short stacking energy: -99.463 Base-Backbone interact. energy: 0.150 local terms energy: -181.259807 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -26.602 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: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1066.019852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.019852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.019852 (E_RNA) where: Base-Base interactions energy: -750.003 where: short stacking energy: -320.142 Base-Backbone interact. energy: -2.174 local terms energy: -313.842668 where: bonds (distance) C4'-P energy: -62.633 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -65.513 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -89.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1031.315376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.315376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.315376 (E_RNA) where: Base-Base interactions energy: -713.222 where: short stacking energy: -321.310 Base-Backbone interact. energy: 0.925 local terms energy: -319.018388 where: bonds (distance) C4'-P energy: -60.228 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -50.644 tors. eta vs tors. theta energy: -96.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1004.741337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.741337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.741337 (E_RNA) where: Base-Base interactions energy: -706.300 where: short stacking energy: -286.521 Base-Backbone interact. energy: 1.875 local terms energy: -300.316194 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -71.618 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -78.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -962.723512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.723512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.723512 (E_RNA) where: Base-Base interactions energy: -671.668 where: short stacking energy: -267.905 Base-Backbone interact. energy: 0.149 local terms energy: -291.204099 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -63.162 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -73.771 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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -882.712080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.712080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.712080 (E_RNA) where: Base-Base interactions energy: -604.543 where: short stacking energy: -263.179 Base-Backbone interact. energy: -1.588 local terms energy: -276.581211 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -67.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -684.955851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.955851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.955851 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -202.439 Base-Backbone interact. energy: -2.369 local terms energy: -240.010611 where: bonds (distance) C4'-P energy: -58.932 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -40.879 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: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -620.097464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.097464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.097464 (E_RNA) where: Base-Base interactions energy: -406.304 where: short stacking energy: -179.978 Base-Backbone interact. energy: 5.752 local terms energy: -219.545264 where: bonds (distance) C4'-P energy: -55.710 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -566.135850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.135850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135850 (E_RNA) where: Base-Base interactions energy: -353.716 where: short stacking energy: -165.787 Base-Backbone interact. energy: 0.809 local terms energy: -213.228556 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -29.577 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -425.878886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.878886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.878886 (E_RNA) where: Base-Base interactions energy: -236.563 where: short stacking energy: -131.507 Base-Backbone interact. energy: -1.564 local terms energy: -187.752176 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -13.302 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: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -252.702947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.702947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.702947 (E_RNA) where: Base-Base interactions energy: -78.326 where: short stacking energy: -54.175 Base-Backbone interact. energy: -2.072 local terms energy: -172.304505 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: 9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1072.413844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.413844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.413844 (E_RNA) where: Base-Base interactions energy: -737.311 where: short stacking energy: -323.128 Base-Backbone interact. energy: -2.922 local terms energy: -332.180298 where: bonds (distance) C4'-P energy: -61.693 bonds (distance) P-C4' energy: -63.934 flat angles C4'-P-C4' energy: -73.236 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -91.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1031.930821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.930821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.930821 (E_RNA) where: Base-Base interactions energy: -717.963 where: short stacking energy: -324.794 Base-Backbone interact. energy: -1.027 local terms energy: -312.940708 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -62.566 flat angles C4'-P-C4' energy: -68.335 flat angles P-C4'-P energy: -43.517 tors. eta vs tors. theta energy: -90.648 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1010.667104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.667104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.667104 (E_RNA) where: Base-Base interactions energy: -717.501 where: short stacking energy: -284.903 Base-Backbone interact. energy: -3.029 local terms energy: -290.136989 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -72.078 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: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -991.728198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.728198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.728198 (E_RNA) where: Base-Base interactions energy: -678.233 where: short stacking energy: -288.863 Base-Backbone interact. energy: -1.520 local terms energy: -311.975098 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -91.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -910.929794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.929794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.929794 (E_RNA) where: Base-Base interactions energy: -635.418 where: short stacking energy: -258.743 Base-Backbone interact. energy: -2.259 local terms energy: -273.252631 where: bonds (distance) C4'-P energy: -64.262 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -67.084 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -715.133171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.133171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.133171 (E_RNA) where: Base-Base interactions energy: -470.905 where: short stacking energy: -218.116 Base-Backbone interact. energy: 2.578 local terms energy: -246.806213 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -621.049103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.049103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.049103 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -196.643 Base-Backbone interact. energy: -1.923 local terms energy: -207.759275 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -549.741877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.741877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.741877 (E_RNA) where: Base-Base interactions energy: -332.001 where: short stacking energy: -156.522 Base-Backbone interact. energy: -1.481 local terms energy: -216.259076 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -61.504 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -428.427649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.427649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.427649 (E_RNA) where: Base-Base interactions energy: -241.302 where: short stacking energy: -131.437 Base-Backbone interact. energy: 0.481 local terms energy: -187.606610 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -247.384174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.384174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.384174 (E_RNA) where: Base-Base interactions energy: -84.469 where: short stacking energy: -72.485 Base-Backbone interact. energy: -0.131 local terms energy: -162.784307 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: 8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1067.475771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.475771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.475771 (E_RNA) where: Base-Base interactions energy: -743.710 where: short stacking energy: -310.675 Base-Backbone interact. energy: -0.760 local terms energy: -323.005591 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -63.190 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -47.600 tors. eta vs tors. theta energy: -92.969 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: 319 Temperature: 0.950000 Total energy: -1026.391976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.391976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.391976 (E_RNA) where: Base-Base interactions energy: -707.046 where: short stacking energy: -287.470 Base-Backbone interact. energy: -3.384 local terms energy: -315.961701 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -68.412 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -84.001 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: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1008.150532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.150532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.150532 (E_RNA) where: Base-Base interactions energy: -698.468 where: short stacking energy: -315.372 Base-Backbone interact. energy: -2.633 local terms energy: -307.049263 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -62.944 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -90.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -984.416257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.416257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.416257 (E_RNA) where: Base-Base interactions energy: -696.916 where: short stacking energy: -276.819 Base-Backbone interact. energy: -1.552 local terms energy: -285.948122 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -80.086 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -911.281365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.281365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.281365 (E_RNA) where: Base-Base interactions energy: -622.231 where: short stacking energy: -270.825 Base-Backbone interact. energy: -1.643 local terms energy: -287.407011 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -71.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -669.503199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.503199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.503199 (E_RNA) where: Base-Base interactions energy: -410.126 where: short stacking energy: -197.094 Base-Backbone interact. energy: -1.412 local terms energy: -257.964865 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -65.646 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -615.365759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.365759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.365759 (E_RNA) where: Base-Base interactions energy: -405.072 where: short stacking energy: -181.402 Base-Backbone interact. energy: -0.595 local terms energy: -209.698488 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -533.346399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.346399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.346399 (E_RNA) where: Base-Base interactions energy: -330.323 where: short stacking energy: -144.131 Base-Backbone interact. energy: 3.918 local terms energy: -206.941787 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -439.787703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.787703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.787703 (E_RNA) where: Base-Base interactions energy: -245.989 where: short stacking energy: -117.678 Base-Backbone interact. energy: -2.096 local terms energy: -191.702693 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -45.768 tors. eta vs tors. theta energy: -23.123 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: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -286.394495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.394495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.394495 (E_RNA) where: Base-Base interactions energy: -132.975 where: short stacking energy: -80.897 Base-Backbone interact. energy: 6.092 local terms energy: -159.511413 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: 9.400 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: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1065.278977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.278977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.278977 (E_RNA) where: Base-Base interactions energy: -754.376 where: short stacking energy: -295.359 Base-Backbone interact. energy: -1.925 local terms energy: -308.978317 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -63.054 flat angles C4'-P-C4' energy: -70.072 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -79.401 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: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1045.541161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.541161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.541161 (E_RNA) where: Base-Base interactions energy: -733.165 where: short stacking energy: -289.481 Base-Backbone interact. energy: 0.256 local terms energy: -312.632613 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -77.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1012.363826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.363826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.363826 (E_RNA) where: Base-Base interactions energy: -727.260 where: short stacking energy: -291.358 Base-Backbone interact. energy: 0.626 local terms energy: -285.729497 where: bonds (distance) C4'-P energy: -60.163 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -76.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -982.281058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.281058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.281058 (E_RNA) where: Base-Base interactions energy: -671.555 where: short stacking energy: -312.312 Base-Backbone interact. energy: -1.448 local terms energy: -309.277997 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -72.019 flat angles C4'-P-C4' energy: -64.292 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -82.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -887.140204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.140204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.140204 (E_RNA) where: Base-Base interactions energy: -608.902 where: short stacking energy: -256.299 Base-Backbone interact. energy: -0.800 local terms energy: -277.438984 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -71.164 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: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -645.467158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.467158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.467158 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -207.146 Base-Backbone interact. energy: 0.170 local terms energy: -229.800207 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -714.275124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.275124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.275124 (E_RNA) where: Base-Base interactions energy: -465.265 where: short stacking energy: -216.295 Base-Backbone interact. energy: 0.715 local terms energy: -249.724862 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -532.427175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.427175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.427175 (E_RNA) where: Base-Base interactions energy: -292.853 where: short stacking energy: -133.430 Base-Backbone interact. energy: 2.635 local terms energy: -242.209293 where: bonds (distance) C4'-P energy: -62.707 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -33.292 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: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -456.674427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.674427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.674427 (E_RNA) where: Base-Base interactions energy: -232.665 where: short stacking energy: -141.645 Base-Backbone interact. energy: -0.263 local terms energy: -223.746677 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -267.483514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.483514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.483514 (E_RNA) where: Base-Base interactions energy: -122.513 where: short stacking energy: -95.697 Base-Backbone interact. energy: -2.858 local terms energy: -142.112501 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: 2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1055.178788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.178788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.178788 (E_RNA) where: Base-Base interactions energy: -738.312 where: short stacking energy: -305.713 Base-Backbone interact. energy: -1.519 local terms energy: -315.347127 where: bonds (distance) C4'-P energy: -63.599 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -64.177 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -87.111 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: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1049.970516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.970516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.970516 (E_RNA) where: Base-Base interactions energy: -743.536 where: short stacking energy: -297.747 Base-Backbone interact. energy: 0.363 local terms energy: -306.797828 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -77.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1026.779516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.779516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.779516 (E_RNA) where: Base-Base interactions energy: -736.636 where: short stacking energy: -303.415 Base-Backbone interact. energy: 0.105 local terms energy: -290.248531 where: bonds (distance) C4'-P energy: -55.024 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -76.965 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: 321 Temperature: 1.050000 Total energy: -993.772124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.772124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.772124 (E_RNA) where: Base-Base interactions energy: -653.968 where: short stacking energy: -307.753 Base-Backbone interact. energy: -1.255 local terms energy: -338.548901 where: bonds (distance) C4'-P energy: -65.937 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -70.240 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -95.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -843.820951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.820951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.820951 (E_RNA) where: Base-Base interactions energy: -573.292 where: short stacking energy: -240.074 Base-Backbone interact. energy: 1.660 local terms energy: -272.188986 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -70.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -740.785853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.785853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.785853 (E_RNA) where: Base-Base interactions energy: -488.151 where: short stacking energy: -212.836 Base-Backbone interact. energy: -0.320 local terms energy: -252.314967 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -47.332 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: 321 Temperature: 1.200000 Total energy: -626.978935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.978935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.978935 (E_RNA) where: Base-Base interactions energy: -397.522 where: short stacking energy: -184.281 Base-Backbone interact. energy: 0.225 local terms energy: -229.681616 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -514.408739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.408739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.408739 (E_RNA) where: Base-Base interactions energy: -307.845 where: short stacking energy: -148.607 Base-Backbone interact. energy: -0.713 local terms energy: -205.850458 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -35.361 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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -503.922352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.922352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.922352 (E_RNA) where: Base-Base interactions energy: -291.617 where: short stacking energy: -125.611 Base-Backbone interact. energy: 2.272 local terms energy: -214.577365 where: bonds (distance) C4'-P energy: -60.267 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -267.109524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.109524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.109524 (E_RNA) where: Base-Base interactions energy: -105.037 where: short stacking energy: -88.567 Base-Backbone interact. energy: 1.103 local terms energy: -163.176417 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: 3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1055.091899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.091899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.091899 (E_RNA) where: Base-Base interactions energy: -734.385 where: short stacking energy: -296.468 Base-Backbone interact. energy: -3.230 local terms energy: -317.477186 where: bonds (distance) C4'-P energy: -69.642 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -70.123 flat angles P-C4'-P energy: -43.508 tors. eta vs tors. theta energy: -79.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1038.428391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.428391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.428391 (E_RNA) where: Base-Base interactions energy: -723.082 where: short stacking energy: -309.189 Base-Backbone interact. energy: 0.683 local terms energy: -316.029411 where: bonds (distance) C4'-P energy: -59.114 bonds (distance) P-C4' energy: -59.401 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -90.767 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: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1019.212845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.212845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.212845 (E_RNA) where: Base-Base interactions energy: -701.412 where: short stacking energy: -310.012 Base-Backbone interact. energy: -1.464 local terms energy: -316.336674 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -94.742 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -967.203592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.203592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.203592 (E_RNA) where: Base-Base interactions energy: -693.067 where: short stacking energy: -275.149 Base-Backbone interact. energy: -1.473 local terms energy: -272.663666 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -75.629 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -851.099537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.099537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.099537 (E_RNA) where: Base-Base interactions energy: -587.438 where: short stacking energy: -260.284 Base-Backbone interact. energy: -1.101 local terms energy: -262.561176 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -70.060 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -62.173 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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -755.124174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.124174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.124174 (E_RNA) where: Base-Base interactions energy: -487.279 where: short stacking energy: -222.033 Base-Backbone interact. energy: -0.572 local terms energy: -267.273660 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -57.344 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: 322 Temperature: 1.200000 Total energy: -604.003396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.003396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.003396 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -178.466 Base-Backbone interact. energy: -1.095 local terms energy: -217.165245 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -441.994419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.994419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.994419 (E_RNA) where: Base-Base interactions energy: -230.682 where: short stacking energy: -128.539 Base-Backbone interact. energy: -1.155 local terms energy: -210.157471 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -17.086 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -442.848802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.848802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.848802 (E_RNA) where: Base-Base interactions energy: -262.626 where: short stacking energy: -144.088 Base-Backbone interact. energy: -0.626 local terms energy: -179.596455 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -267.886395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.886395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.886395 (E_RNA) where: Base-Base interactions energy: -107.828 where: short stacking energy: -81.002 Base-Backbone interact. energy: -0.053 local terms energy: -160.005920 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: 4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1061.225430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.225430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.225430 (E_RNA) where: Base-Base interactions energy: -744.791 where: short stacking energy: -303.345 Base-Backbone interact. energy: -1.889 local terms energy: -314.545020 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -68.243 flat angles P-C4'-P energy: -46.101 tors. eta vs tors. theta energy: -82.227 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: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1041.139690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.139690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.139690 (E_RNA) where: Base-Base interactions energy: -730.272 where: short stacking energy: -304.665 Base-Backbone interact. energy: -2.264 local terms energy: -308.604465 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -62.914 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -81.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1002.941031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.941031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.941031 (E_RNA) where: Base-Base interactions energy: -680.989 where: short stacking energy: -302.206 Base-Backbone interact. energy: -1.680 local terms energy: -320.272278 where: bonds (distance) C4'-P energy: -56.740 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -66.132 flat angles P-C4'-P energy: -53.259 tors. eta vs tors. theta energy: -88.172 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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -982.715950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.715950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.715950 (E_RNA) where: Base-Base interactions energy: -685.680 where: short stacking energy: -276.643 Base-Backbone interact. energy: -2.503 local terms energy: -294.532763 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -64.083 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -81.401 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -897.521513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.521513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.521513 (E_RNA) where: Base-Base interactions energy: -607.103 where: short stacking energy: -254.671 Base-Backbone interact. energy: -2.030 local terms energy: -288.388441 where: bonds (distance) C4'-P energy: -67.121 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -71.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -754.973974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.973974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.973974 (E_RNA) where: Base-Base interactions energy: -507.983 where: short stacking energy: -228.756 Base-Backbone interact. energy: 0.157 local terms energy: -247.147554 where: bonds (distance) C4'-P energy: -60.513 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -622.240814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.240814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.240814 (E_RNA) where: Base-Base interactions energy: -389.514 where: short stacking energy: -190.787 Base-Backbone interact. energy: -0.626 local terms energy: -232.100409 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -44.264 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: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -497.107235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.107235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.107235 (E_RNA) where: Base-Base interactions energy: -286.314 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.178 local terms energy: -210.615267 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -21.506 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: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -437.523048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.523048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.523048 (E_RNA) where: Base-Base interactions energy: -240.088 where: short stacking energy: -134.194 Base-Backbone interact. energy: -1.319 local terms energy: -196.115677 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -251.091780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.091780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.091780 (E_RNA) where: Base-Base interactions energy: -83.802 where: short stacking energy: -73.027 Base-Backbone interact. energy: -0.155 local terms energy: -167.134500 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: 5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1045.288213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.288213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.288213 (E_RNA) where: Base-Base interactions energy: -731.309 where: short stacking energy: -309.256 Base-Backbone interact. energy: -1.493 local terms energy: -312.485494 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -69.445 flat angles P-C4'-P energy: -46.334 tors. eta vs tors. theta energy: -87.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1033.969519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.969519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.969519 (E_RNA) where: Base-Base interactions energy: -714.500 where: short stacking energy: -294.093 Base-Backbone interact. energy: -2.633 local terms energy: -316.836581 where: bonds (distance) C4'-P energy: -62.153 bonds (distance) P-C4' energy: -64.035 flat angles C4'-P-C4' energy: -68.001 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -78.911 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: 324 Temperature: 1.000000 Total energy: -1014.870057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.870057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.870057 (E_RNA) where: Base-Base interactions energy: -700.157 where: short stacking energy: -282.632 Base-Backbone interact. energy: -0.059 local terms energy: -314.654359 where: bonds (distance) C4'-P energy: -62.130 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -48.305 tors. eta vs tors. theta energy: -82.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -990.269734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.269734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.269734 (E_RNA) where: Base-Base interactions energy: -678.755 where: short stacking energy: -316.704 Base-Backbone interact. energy: -2.085 local terms energy: -309.429335 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -93.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -854.378262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.378262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.378262 (E_RNA) where: Base-Base interactions energy: -579.781 where: short stacking energy: -246.127 Base-Backbone interact. energy: -2.294 local terms energy: -272.303407 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -69.772 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -59.691 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: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -754.178736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.178736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.178736 (E_RNA) where: Base-Base interactions energy: -509.696 where: short stacking energy: -235.452 Base-Backbone interact. energy: 0.625 local terms energy: -245.108296 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -597.544366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.544366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.544366 (E_RNA) where: Base-Base interactions energy: -388.184 where: short stacking energy: -183.993 Base-Backbone interact. energy: -0.670 local terms energy: -208.689504 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -33.121 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: 324 Temperature: 1.250000 Total energy: -530.299940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.299940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.299940 (E_RNA) where: Base-Base interactions energy: -317.838 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.824 local terms energy: -211.638042 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -453.253268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.253268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.253268 (E_RNA) where: Base-Base interactions energy: -254.656 where: short stacking energy: -138.241 Base-Backbone interact. energy: 0.935 local terms energy: -199.532236 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -54.206 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -26.957 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: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -256.731946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.731946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.731946 (E_RNA) where: Base-Base interactions energy: -104.954 where: short stacking energy: -79.589 Base-Backbone interact. energy: 1.569 local terms energy: -153.346283 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: 1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1036.575215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.575215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.575215 (E_RNA) where: Base-Base interactions energy: -718.792 where: short stacking energy: -298.565 Base-Backbone interact. energy: -1.649 local terms energy: -316.134355 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -66.790 flat angles C4'-P-C4' energy: -70.117 flat angles P-C4'-P energy: -45.389 tors. eta vs tors. theta energy: -82.353 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: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1034.434566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.434566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.434566 (E_RNA) where: Base-Base interactions energy: -725.639 where: short stacking energy: -287.803 Base-Backbone interact. energy: -2.082 local terms energy: -306.713555 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -65.788 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -76.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1023.170669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.170669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.170669 (E_RNA) where: Base-Base interactions energy: -728.546 where: short stacking energy: -293.965 Base-Backbone interact. energy: -2.758 local terms energy: -291.866714 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -77.878 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: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -993.089194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.089194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.089194 (E_RNA) where: Base-Base interactions energy: -694.673 where: short stacking energy: -308.035 Base-Backbone interact. energy: -1.094 local terms energy: -297.321881 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -62.083 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -88.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -820.006307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.006307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.006307 (E_RNA) where: Base-Base interactions energy: -570.276 where: short stacking energy: -245.309 Base-Backbone interact. energy: -1.841 local terms energy: -247.889690 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -63.834 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -728.778051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.778051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.778051 (E_RNA) where: Base-Base interactions energy: -474.875 where: short stacking energy: -193.574 Base-Backbone interact. energy: 0.212 local terms energy: -254.115201 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -606.014894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.014894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.014894 (E_RNA) where: Base-Base interactions energy: -378.838 where: short stacking energy: -199.838 Base-Backbone interact. energy: -0.816 local terms energy: -226.361173 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -42.338 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: 325 Temperature: 1.250000 Total energy: -527.733358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.733358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.733358 (E_RNA) where: Base-Base interactions energy: -327.880 where: short stacking energy: -151.734 Base-Backbone interact. energy: 0.526 local terms energy: -200.378680 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -21.459 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: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -410.286796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.286796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.286796 (E_RNA) where: Base-Base interactions energy: -241.277 where: short stacking energy: -133.610 Base-Backbone interact. energy: -0.911 local terms energy: -168.098705 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -306.588709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.588709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.588709 (E_RNA) where: Base-Base interactions energy: -125.638 where: short stacking energy: -102.580 Base-Backbone interact. energy: -0.039 local terms energy: -180.911202 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -16.946 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: 326 Temperature: 0.900000 Total energy: -1065.870935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.870935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.870935 (E_RNA) where: Base-Base interactions energy: -746.455 where: short stacking energy: -307.513 Base-Backbone interact. energy: -1.643 local terms energy: -317.772425 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -63.374 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -49.711 tors. eta vs tors. theta energy: -85.049 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: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1042.159963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.159963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.159963 (E_RNA) where: Base-Base interactions energy: -731.390 where: short stacking energy: -290.821 Base-Backbone interact. energy: -1.472 local terms energy: -309.297835 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -75.365 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -76.079 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: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -988.593119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.593119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.593119 (E_RNA) where: Base-Base interactions energy: -693.171 where: short stacking energy: -275.057 Base-Backbone interact. energy: -1.592 local terms energy: -293.830282 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -69.826 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -75.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -984.085001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.085001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.085001 (E_RNA) where: Base-Base interactions energy: -673.423 where: short stacking energy: -313.652 Base-Backbone interact. energy: -0.257 local terms energy: -310.405386 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -63.765 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -83.811 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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -820.554483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.554483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.554483 (E_RNA) where: Base-Base interactions energy: -559.693 where: short stacking energy: -225.085 Base-Backbone interact. energy: -0.611 local terms energy: -260.250588 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -63.891 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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -728.239896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.239896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.239896 (E_RNA) where: Base-Base interactions energy: -489.169 where: short stacking energy: -214.981 Base-Backbone interact. energy: -1.379 local terms energy: -237.691953 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -613.324572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.324572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.324572 (E_RNA) where: Base-Base interactions energy: -388.965 where: short stacking energy: -193.999 Base-Backbone interact. energy: -0.676 local terms energy: -223.683907 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -519.559178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.559178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.559178 (E_RNA) where: Base-Base interactions energy: -310.841 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.627 local terms energy: -208.090411 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -421.222837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.222837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.222837 (E_RNA) where: Base-Base interactions energy: -228.214 where: short stacking energy: -122.489 Base-Backbone interact. energy: 0.115 local terms energy: -193.124779 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -38.910 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: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -258.956844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.956844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.956844 (E_RNA) where: Base-Base interactions energy: -105.214 where: short stacking energy: -96.367 Base-Backbone interact. energy: -1.798 local terms energy: -151.944430 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1075.899093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.899093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.899093 (E_RNA) where: Base-Base interactions energy: -746.078 where: short stacking energy: -312.308 Base-Backbone interact. energy: -3.424 local terms energy: -326.397996 where: bonds (distance) C4'-P energy: -63.212 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -69.547 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -83.313 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: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1020.959208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.959208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.959208 (E_RNA) where: Base-Base interactions energy: -705.320 where: short stacking energy: -290.689 Base-Backbone interact. energy: -1.412 local terms energy: -314.227088 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -69.187 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -85.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -999.598796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.598796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.598796 (E_RNA) where: Base-Base interactions energy: -690.635 where: short stacking energy: -285.896 Base-Backbone interact. energy: -1.114 local terms energy: -307.849498 where: bonds (distance) C4'-P energy: -61.965 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -78.749 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: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -966.032878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.032878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.032878 (E_RNA) where: Base-Base interactions energy: -664.500 where: short stacking energy: -310.400 Base-Backbone interact. energy: 0.879 local terms energy: -302.412212 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -93.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -811.337889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.337889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.337889 (E_RNA) where: Base-Base interactions energy: -540.063 where: short stacking energy: -235.543 Base-Backbone interact. energy: -0.840 local terms energy: -270.435460 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -64.719 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -710.226926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.226926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.226926 (E_RNA) where: Base-Base interactions energy: -467.721 where: short stacking energy: -193.056 Base-Backbone interact. energy: -1.858 local terms energy: -240.647996 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -61.192 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -34.748 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: 327 Temperature: 1.200000 Total energy: -619.243706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.243706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.243706 (E_RNA) where: Base-Base interactions energy: -406.900 where: short stacking energy: -183.422 Base-Backbone interact. energy: 1.582 local terms energy: -213.925495 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -37.710 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: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -506.744958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.744958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.744958 (E_RNA) where: Base-Base interactions energy: -297.460 where: short stacking energy: -134.801 Base-Backbone interact. energy: -0.712 local terms energy: -208.572344 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -448.516291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.516291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.516291 (E_RNA) where: Base-Base interactions energy: -258.642 where: short stacking energy: -125.044 Base-Backbone interact. energy: 0.025 local terms energy: -189.899586 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -255.884289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.884289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.884289 (E_RNA) where: Base-Base interactions energy: -92.386 where: short stacking energy: -88.584 Base-Backbone interact. energy: 2.529 local terms energy: -166.028084 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: 9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1074.615130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.615130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.615130 (E_RNA) where: Base-Base interactions energy: -750.778 where: short stacking energy: -305.071 Base-Backbone interact. energy: -3.617 local terms energy: -320.219915 where: bonds (distance) C4'-P energy: -64.755 bonds (distance) P-C4' energy: -61.487 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -82.909 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1009.447205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.447205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.447205 (E_RNA) where: Base-Base interactions energy: -707.995 where: short stacking energy: -295.678 Base-Backbone interact. energy: -0.731 local terms energy: -300.720430 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -60.630 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -82.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1014.680091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.680091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.680091 (E_RNA) where: Base-Base interactions energy: -684.167 where: short stacking energy: -319.191 Base-Backbone interact. energy: 0.958 local terms energy: -331.471335 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -63.504 flat angles C4'-P-C4' energy: -73.271 flat angles P-C4'-P energy: -49.481 tors. eta vs tors. theta energy: -95.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -960.977589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.977589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.977589 (E_RNA) where: Base-Base interactions energy: -679.856 where: short stacking energy: -256.646 Base-Backbone interact. energy: -0.693 local terms energy: -280.428389 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -69.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -787.877407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.877407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.877407 (E_RNA) where: Base-Base interactions energy: -527.105 where: short stacking energy: -244.811 Base-Backbone interact. energy: -0.861 local terms energy: -259.911356 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -53.770 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: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -725.512834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.512834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.512834 (E_RNA) where: Base-Base interactions energy: -487.577 where: short stacking energy: -210.733 Base-Backbone interact. energy: 1.245 local terms energy: -239.180681 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -52.716 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: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -605.141919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.141919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141919 (E_RNA) where: Base-Base interactions energy: -383.031 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.867 local terms energy: -221.243521 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -525.944496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.944496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.944496 (E_RNA) where: Base-Base interactions energy: -308.210 where: short stacking energy: -138.940 Base-Backbone interact. energy: 0.228 local terms energy: -217.962225 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -440.924492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.924492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.924492 (E_RNA) where: Base-Base interactions energy: -259.689 where: short stacking energy: -112.516 Base-Backbone interact. energy: -1.476 local terms energy: -179.759630 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -34.848 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -252.542469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.542469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.542469 (E_RNA) where: Base-Base interactions energy: -79.376 where: short stacking energy: -69.215 Base-Backbone interact. energy: -0.893 local terms energy: -172.274175 where: bonds (distance) C4'-P energy: -56.873 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: 10.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1073.213739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.213739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.213739 (E_RNA) where: Base-Base interactions energy: -750.668 where: short stacking energy: -297.070 Base-Backbone interact. energy: -0.695 local terms energy: -321.850680 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -67.228 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -83.188 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: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1023.741262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.741262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.741262 (E_RNA) where: Base-Base interactions energy: -713.671 where: short stacking energy: -329.845 Base-Backbone interact. energy: 0.895 local terms energy: -310.965643 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -70.479 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -90.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -999.648857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.648857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.648857 (E_RNA) where: Base-Base interactions energy: -701.930 where: short stacking energy: -287.818 Base-Backbone interact. energy: -3.352 local terms energy: -294.366202 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -83.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -986.750663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.750663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.750663 (E_RNA) where: Base-Base interactions energy: -689.203 where: short stacking energy: -262.908 Base-Backbone interact. energy: -1.015 local terms energy: -296.532168 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -63.517 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -74.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -821.929073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.929073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.929073 (E_RNA) where: Base-Base interactions energy: -542.867 where: short stacking energy: -233.050 Base-Backbone interact. energy: -3.083 local terms energy: -275.978569 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -65.540 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -735.899075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.899075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.899075 (E_RNA) where: Base-Base interactions energy: -481.288 where: short stacking energy: -211.798 Base-Backbone interact. energy: -0.931 local terms energy: -253.680058 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -636.016670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.016670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.016670 (E_RNA) where: Base-Base interactions energy: -398.045 where: short stacking energy: -186.403 Base-Backbone interact. energy: -0.673 local terms energy: -237.297811 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -57.356 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -535.524640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.524640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.524640 (E_RNA) where: Base-Base interactions energy: -311.229 where: short stacking energy: -158.279 Base-Backbone interact. energy: 0.179 local terms energy: -224.474729 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -421.201931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.201931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.201931 (E_RNA) where: Base-Base interactions energy: -214.518 where: short stacking energy: -124.023 Base-Backbone interact. energy: -0.977 local terms energy: -205.707530 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -250.135615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.135615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.135615 (E_RNA) where: Base-Base interactions energy: -88.049 where: short stacking energy: -77.361 Base-Backbone interact. energy: 0.071 local terms energy: -162.157896 where: bonds (distance) C4'-P energy: -54.936 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: 11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1078.923183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.923183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.923183 (E_RNA) where: Base-Base interactions energy: -756.260 where: short stacking energy: -313.304 Base-Backbone interact. energy: -0.996 local terms energy: -321.667346 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -68.991 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -86.475 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: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1036.577380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.577380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.577380 (E_RNA) where: Base-Base interactions energy: -712.385 where: short stacking energy: -312.461 Base-Backbone interact. energy: -3.487 local terms energy: -320.705593 where: bonds (distance) C4'-P energy: -65.191 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -72.579 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -90.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1059.355926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.355926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.355926 (E_RNA) where: Base-Base interactions energy: -754.519 where: short stacking energy: -301.955 Base-Backbone interact. energy: -2.175 local terms energy: -302.661978 where: bonds (distance) C4'-P energy: -55.248 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -64.127 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -83.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -961.318901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.318901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.318901 (E_RNA) where: Base-Base interactions energy: -673.529 where: short stacking energy: -298.121 Base-Backbone interact. energy: -1.344 local terms energy: -286.445811 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -83.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -796.200284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.200284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.200284 (E_RNA) where: Base-Base interactions energy: -529.996 where: short stacking energy: -233.112 Base-Backbone interact. energy: -2.700 local terms energy: -263.504491 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -761.012660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.012660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.012660 (E_RNA) where: Base-Base interactions energy: -516.384 where: short stacking energy: -243.647 Base-Backbone interact. energy: -1.869 local terms energy: -242.759181 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -594.012629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.012629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.012629 (E_RNA) where: Base-Base interactions energy: -379.543 where: short stacking energy: -170.303 Base-Backbone interact. energy: -1.273 local terms energy: -213.196658 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -45.921 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -509.801317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.801317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.801317 (E_RNA) where: Base-Base interactions energy: -298.019 where: short stacking energy: -149.163 Base-Backbone interact. energy: 1.890 local terms energy: -213.672719 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -64.376 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -431.078268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.078268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.078268 (E_RNA) where: Base-Base interactions energy: -232.217 where: short stacking energy: -123.238 Base-Backbone interact. energy: -0.655 local terms energy: -198.207192 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -10.166 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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -273.974384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.974384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.974384 (E_RNA) where: Base-Base interactions energy: -104.334 where: short stacking energy: -88.771 Base-Backbone interact. energy: -0.703 local terms energy: -168.937328 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: 5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1056.975638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.975638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.975638 (E_RNA) where: Base-Base interactions energy: -743.069 where: short stacking energy: -305.605 Base-Backbone interact. energy: -2.041 local terms energy: -311.865211 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -66.903 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -81.243 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: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1033.628987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.628987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.628987 (E_RNA) where: Base-Base interactions energy: -737.842 where: short stacking energy: -305.506 Base-Backbone interact. energy: -1.346 local terms energy: -294.441171 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -65.444 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -84.493 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: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1002.770055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.770055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.770055 (E_RNA) where: Base-Base interactions energy: -685.762 where: short stacking energy: -317.370 Base-Backbone interact. energy: -0.052 local terms energy: -316.956021 where: bonds (distance) C4'-P energy: -63.802 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -63.450 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -88.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -978.222282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.222282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.222282 (E_RNA) where: Base-Base interactions energy: -680.800 where: short stacking energy: -279.225 Base-Backbone interact. energy: -0.432 local terms energy: -296.989487 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -66.870 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -85.355 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -802.120212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.120212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.120212 (E_RNA) where: Base-Base interactions energy: -536.657 where: short stacking energy: -231.156 Base-Backbone interact. energy: 0.645 local terms energy: -266.108512 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -67.208 flat angles C4'-P-C4' energy: -64.127 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -55.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -721.629281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.629281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.629281 (E_RNA) where: Base-Base interactions energy: -461.489 where: short stacking energy: -203.768 Base-Backbone interact. energy: -0.796 local terms energy: -259.344767 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -63.530 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -52.206 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -578.706624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.706624 (E_RNA) where: Base-Base interactions energy: -356.854 where: short stacking energy: -169.821 Base-Backbone interact. energy: 1.723 local terms energy: -223.575351 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -522.350575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.350575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.350575 (E_RNA) where: Base-Base interactions energy: -303.990 where: short stacking energy: -158.972 Base-Backbone interact. energy: -1.250 local terms energy: -217.110589 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -435.627829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.627829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.627829 (E_RNA) where: Base-Base interactions energy: -256.044 where: short stacking energy: -118.053 Base-Backbone interact. energy: 1.619 local terms energy: -181.202806 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -9.050 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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -263.293525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.293525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.293525 (E_RNA) where: Base-Base interactions energy: -98.343 where: short stacking energy: -67.020 Base-Backbone interact. energy: 2.038 local terms energy: -166.988693 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: 17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1042.750069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.750069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.750069 (E_RNA) where: Base-Base interactions energy: -750.096 where: short stacking energy: -292.810 Base-Backbone interact. energy: -0.579 local terms energy: -292.075600 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -75.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1027.080762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.080762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.080762 (E_RNA) where: Base-Base interactions energy: -718.834 where: short stacking energy: -294.144 Base-Backbone interact. energy: -1.579 local terms energy: -306.667255 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -64.337 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -76.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -995.854116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.854116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.854116 (E_RNA) where: Base-Base interactions energy: -687.811 where: short stacking energy: -315.334 Base-Backbone interact. energy: -2.037 local terms energy: -306.006296 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -64.105 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -88.839 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -996.259788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.259788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.259788 (E_RNA) where: Base-Base interactions energy: -691.550 where: short stacking energy: -298.063 Base-Backbone interact. energy: -2.283 local terms energy: -302.426728 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -70.494 flat angles P-C4'-P energy: -45.816 tors. eta vs tors. theta energy: -80.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -797.155948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.155948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.155948 (E_RNA) where: Base-Base interactions energy: -533.302 where: short stacking energy: -227.208 Base-Backbone interact. energy: -1.360 local terms energy: -262.493310 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -60.908 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -57.325 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -764.902524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.902524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.902524 (E_RNA) where: Base-Base interactions energy: -511.116 where: short stacking energy: -211.782 Base-Backbone interact. energy: -0.032 local terms energy: -253.754609 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -56.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -607.520544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.520544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.520544 (E_RNA) where: Base-Base interactions energy: -389.144 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.700 local terms energy: -217.677072 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -522.138795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.138795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.138795 (E_RNA) where: Base-Base interactions energy: -310.261 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.274 local terms energy: -211.603207 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -416.175408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.175408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.175408 (E_RNA) where: Base-Base interactions energy: -228.015 where: short stacking energy: -140.542 Base-Backbone interact. energy: -0.842 local terms energy: -187.318635 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -58.670 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -272.864199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.864199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.864199 (E_RNA) where: Base-Base interactions energy: -109.297 where: short stacking energy: -96.187 Base-Backbone interact. energy: -0.324 local terms energy: -163.243233 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -25.612 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: 333 Temperature: 0.900000 Total energy: -1060.581275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.581275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.581275 (E_RNA) where: Base-Base interactions energy: -739.713 where: short stacking energy: -306.251 Base-Backbone interact. energy: 3.064 local terms energy: -323.932787 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -68.370 flat angles C4'-P-C4' energy: -66.246 flat angles P-C4'-P energy: -53.075 tors. eta vs tors. theta energy: -80.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1029.646309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.646309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.646309 (E_RNA) where: Base-Base interactions energy: -721.490 where: short stacking energy: -298.738 Base-Backbone interact. energy: -0.260 local terms energy: -307.895689 where: bonds (distance) C4'-P energy: -55.856 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -70.220 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -957.292389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.292389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.292389 (E_RNA) where: Base-Base interactions energy: -648.066 where: short stacking energy: -282.347 Base-Backbone interact. energy: -1.403 local terms energy: -307.823654 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -51.478 tors. eta vs tors. theta energy: -84.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -985.823073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.823073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.823073 (E_RNA) where: Base-Base interactions energy: -687.388 where: short stacking energy: -283.577 Base-Backbone interact. energy: -1.748 local terms energy: -296.687446 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -59.906 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -78.712 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: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -837.607926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.607926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.607926 (E_RNA) where: Base-Base interactions energy: -568.047 where: short stacking energy: -247.171 Base-Backbone interact. energy: -0.990 local terms energy: -268.571020 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -718.651173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.651173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.651173 (E_RNA) where: Base-Base interactions energy: -493.902 where: short stacking energy: -226.060 Base-Backbone interact. energy: 2.676 local terms energy: -227.425392 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -49.344 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: 333 Temperature: 1.200000 Total energy: -624.037618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.037618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.037618 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -182.444 Base-Backbone interact. energy: 0.263 local terms energy: -224.406643 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -39.207 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: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -493.056269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.056269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.056269 (E_RNA) where: Base-Base interactions energy: -287.982 where: short stacking energy: -143.584 Base-Backbone interact. energy: -1.928 local terms energy: -203.145857 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -418.090830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.090830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.090830 (E_RNA) where: Base-Base interactions energy: -243.918 where: short stacking energy: -126.045 Base-Backbone interact. energy: 0.969 local terms energy: -175.142425 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -260.977972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.977972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.977972 (E_RNA) where: Base-Base interactions energy: -88.241 where: short stacking energy: -74.199 Base-Backbone interact. energy: 0.118 local terms energy: -172.854549 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1067.444164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.444164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.444164 (E_RNA) where: Base-Base interactions energy: -758.826 where: short stacking energy: -299.636 Base-Backbone interact. energy: -4.071 local terms energy: -304.547860 where: bonds (distance) C4'-P energy: -61.461 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -69.626 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -79.723 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: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1065.636495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.636495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.636495 (E_RNA) where: Base-Base interactions energy: -742.576 where: short stacking energy: -315.094 Base-Backbone interact. energy: -1.047 local terms energy: -322.013625 where: bonds (distance) C4'-P energy: -60.361 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -91.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -961.469233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.469233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.469233 (E_RNA) where: Base-Base interactions energy: -638.660 where: short stacking energy: -288.674 Base-Backbone interact. energy: -0.703 local terms energy: -322.105397 where: bonds (distance) C4'-P energy: -63.659 bonds (distance) P-C4' energy: -62.572 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -86.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -961.727119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.727119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.727119 (E_RNA) where: Base-Base interactions energy: -666.339 where: short stacking energy: -276.919 Base-Backbone interact. energy: 0.024 local terms energy: -295.412334 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -68.546 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -81.806 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: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -819.860461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.860461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.860461 (E_RNA) where: Base-Base interactions energy: -539.295 where: short stacking energy: -239.367 Base-Backbone interact. energy: -0.185 local terms energy: -280.380627 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -65.574 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -741.074875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.074875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.074875 (E_RNA) where: Base-Base interactions energy: -492.239 where: short stacking energy: -214.549 Base-Backbone interact. energy: -1.034 local terms energy: -247.801263 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -63.112 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -616.842808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.842808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.842808 (E_RNA) where: Base-Base interactions energy: -397.714 where: short stacking energy: -179.246 Base-Backbone interact. energy: 1.327 local terms energy: -220.455365 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -519.256960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.256960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.256960 (E_RNA) where: Base-Base interactions energy: -304.575 where: short stacking energy: -152.641 Base-Backbone interact. energy: 0.941 local terms energy: -215.623041 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -413.113841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.113841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.113841 (E_RNA) where: Base-Base interactions energy: -220.264 where: short stacking energy: -113.468 Base-Backbone interact. energy: 0.916 local terms energy: -193.765567 where: bonds (distance) C4'-P energy: -59.353 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -269.779075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.779075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.779075 (E_RNA) where: Base-Base interactions energy: -100.921 where: short stacking energy: -86.108 Base-Backbone interact. energy: -0.587 local terms energy: -168.270801 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -17.410 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: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1068.627053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.627053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.627053 (E_RNA) where: Base-Base interactions energy: -761.209 where: short stacking energy: -299.376 Base-Backbone interact. energy: -2.553 local terms energy: -304.865273 where: bonds (distance) C4'-P energy: -65.701 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -78.376 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: 335 Temperature: 0.950000 Total energy: -1071.230005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.230005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.230005 (E_RNA) where: Base-Base interactions energy: -752.291 where: short stacking energy: -318.065 Base-Backbone interact. energy: -0.463 local terms energy: -318.475208 where: bonds (distance) C4'-P energy: -59.486 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -75.184 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -91.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -966.157941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.157941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.157941 (E_RNA) where: Base-Base interactions energy: -661.460 where: short stacking energy: -287.229 Base-Backbone interact. energy: -0.506 local terms energy: -304.191874 where: bonds (distance) C4'-P energy: -58.515 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -85.787 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -844.706524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.706524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.706524 (E_RNA) where: Base-Base interactions energy: -573.807 where: short stacking energy: -254.599 Base-Backbone interact. energy: -1.661 local terms energy: -269.239058 where: bonds (distance) C4'-P energy: -60.486 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -60.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -972.018553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.018553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.018553 (E_RNA) where: Base-Base interactions energy: -670.791 where: short stacking energy: -281.434 Base-Backbone interact. energy: 0.457 local terms energy: -301.684779 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -71.139 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -87.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -732.273728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.273728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.273728 (E_RNA) where: Base-Base interactions energy: -474.764 where: short stacking energy: -211.849 Base-Backbone interact. energy: -1.360 local terms energy: -256.149233 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -661.649019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.649019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.649019 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -201.146 Base-Backbone interact. energy: -1.999 local terms energy: -233.433321 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -56.765 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -37.966 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: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -495.164810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.164810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.164810 (E_RNA) where: Base-Base interactions energy: -284.080 where: short stacking energy: -128.636 Base-Backbone interact. energy: -0.455 local terms energy: -210.629629 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -444.390449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.390449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.390449 (E_RNA) where: Base-Base interactions energy: -247.053 where: short stacking energy: -125.925 Base-Backbone interact. energy: -1.752 local terms energy: -195.585592 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -9.563 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -270.912604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.912604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.912604 (E_RNA) where: Base-Base interactions energy: -98.462 where: short stacking energy: -84.562 Base-Backbone interact. energy: 0.905 local terms energy: -173.356203 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: 2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1097.937217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.937217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.937217 (E_RNA) where: Base-Base interactions energy: -760.791 where: short stacking energy: -319.993 Base-Backbone interact. energy: -1.928 local terms energy: -335.218176 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -64.713 flat angles C4'-P-C4' energy: -67.750 flat angles P-C4'-P energy: -49.226 tors. eta vs tors. theta energy: -91.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1025.455003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.455003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.455003 (E_RNA) where: Base-Base interactions energy: -708.985 where: short stacking energy: -292.662 Base-Backbone interact. energy: -2.293 local terms energy: -314.176559 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -71.752 flat angles P-C4'-P energy: -47.544 tors. eta vs tors. theta energy: -80.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -961.148045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.148045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.148045 (E_RNA) where: Base-Base interactions energy: -643.576 where: short stacking energy: -277.304 Base-Backbone interact. energy: -1.267 local terms energy: -316.304930 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -65.427 flat angles C4'-P-C4' energy: -71.609 flat angles P-C4'-P energy: -44.517 tors. eta vs tors. theta energy: -83.774 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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -894.688779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.688779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.688779 (E_RNA) where: Base-Base interactions energy: -623.046 where: short stacking energy: -257.220 Base-Backbone interact. energy: -1.489 local terms energy: -270.153899 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -45.770 tors. eta vs tors. theta energy: -71.678 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: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -970.875808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.875808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.875808 (E_RNA) where: Base-Base interactions energy: -674.587 where: short stacking energy: -286.184 Base-Backbone interact. energy: -2.402 local terms energy: -293.886651 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -67.031 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -84.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -723.051680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.051680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.051680 (E_RNA) where: Base-Base interactions energy: -477.417 where: short stacking energy: -209.478 Base-Backbone interact. energy: -2.252 local terms energy: -243.382847 where: bonds (distance) C4'-P energy: -57.597 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -39.394 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: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -663.697056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.697056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.697056 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -189.457 Base-Backbone interact. energy: -2.297 local terms energy: -225.246483 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -36.825 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: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -499.126380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.126380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.126380 (E_RNA) where: Base-Base interactions energy: -303.124 where: short stacking energy: -149.200 Base-Backbone interact. energy: -1.277 local terms energy: -194.725043 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -431.727692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.727692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.727692 (E_RNA) where: Base-Base interactions energy: -244.875 where: short stacking energy: -129.034 Base-Backbone interact. energy: -2.743 local terms energy: -184.109557 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -278.351864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.351864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.351864 (E_RNA) where: Base-Base interactions energy: -97.239 where: short stacking energy: -93.244 Base-Backbone interact. energy: 1.775 local terms energy: -182.887446 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -27.916 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: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1090.857156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.857156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.857156 (E_RNA) where: Base-Base interactions energy: -762.376 where: short stacking energy: -321.030 Base-Backbone interact. energy: -1.388 local terms energy: -327.093603 where: bonds (distance) C4'-P energy: -58.817 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -70.530 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -93.616 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1030.926239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.926239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.926239 (E_RNA) where: Base-Base interactions energy: -729.990 where: short stacking energy: -309.161 Base-Backbone interact. energy: -0.886 local terms energy: -300.050113 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -78.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -966.296101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.296101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.296101 (E_RNA) where: Base-Base interactions energy: -644.673 where: short stacking energy: -282.674 Base-Backbone interact. energy: -1.426 local terms energy: -320.197085 where: bonds (distance) C4'-P energy: -64.838 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -76.012 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -79.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -979.094818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.094818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.094818 (E_RNA) where: Base-Base interactions energy: -675.819 where: short stacking energy: -289.593 Base-Backbone interact. energy: -2.546 local terms energy: -300.730006 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -65.290 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -74.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -872.504395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.504395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.504395 (E_RNA) where: Base-Base interactions energy: -598.593 where: short stacking energy: -246.784 Base-Backbone interact. energy: -0.185 local terms energy: -273.726768 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -70.779 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -75.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -691.552245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.552245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.552245 (E_RNA) where: Base-Base interactions energy: -478.595 where: short stacking energy: -217.259 Base-Backbone interact. energy: -0.426 local terms energy: -212.531074 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -656.947382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.947382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.947382 (E_RNA) where: Base-Base interactions energy: -413.629 where: short stacking energy: -181.921 Base-Backbone interact. energy: -0.700 local terms energy: -242.618552 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -491.329347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.329347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.329347 (E_RNA) where: Base-Base interactions energy: -290.532 where: short stacking energy: -136.627 Base-Backbone interact. energy: -0.492 local terms energy: -200.305302 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -21.238 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: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -401.070057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.070057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.070057 (E_RNA) where: Base-Base interactions energy: -211.488 where: short stacking energy: -115.460 Base-Backbone interact. energy: -0.953 local terms energy: -188.628212 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -12.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -267.338611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.338611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.338611 (E_RNA) where: Base-Base interactions energy: -91.685 where: short stacking energy: -82.003 Base-Backbone interact. energy: -0.504 local terms energy: -175.149186 where: bonds (distance) C4'-P energy: -56.180 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: 7.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1088.458831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.458831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.458831 (E_RNA) where: Base-Base interactions energy: -758.913 where: short stacking energy: -311.720 Base-Backbone interact. energy: -4.750 local terms energy: -324.795904 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -64.709 flat angles C4'-P-C4' energy: -72.537 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1037.277044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.277044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.277044 (E_RNA) where: Base-Base interactions energy: -722.183 where: short stacking energy: -290.776 Base-Backbone interact. energy: -3.229 local terms energy: -311.864500 where: bonds (distance) C4'-P energy: -57.545 bonds (distance) P-C4' energy: -64.803 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -46.071 tors. eta vs tors. theta energy: -82.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -991.980904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.980904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.980904 (E_RNA) where: Base-Base interactions energy: -695.415 where: short stacking energy: -296.127 Base-Backbone interact. energy: -0.231 local terms energy: -296.335162 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -84.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -948.019723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.019723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.019723 (E_RNA) where: Base-Base interactions energy: -645.790 where: short stacking energy: -275.670 Base-Backbone interact. energy: -2.856 local terms energy: -299.373985 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -65.795 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -76.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -811.970546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.970546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.970546 (E_RNA) where: Base-Base interactions energy: -549.433 where: short stacking energy: -235.319 Base-Backbone interact. energy: 1.826 local terms energy: -264.363784 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -67.751 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: 338 Temperature: 1.150000 Total energy: -669.810322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.810322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.810322 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -197.738 Base-Backbone interact. energy: -1.843 local terms energy: -246.455085 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -624.827230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.827230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.827230 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -168.469 Base-Backbone interact. energy: -1.361 local terms energy: -213.048404 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -510.760293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.760293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.760293 (E_RNA) where: Base-Base interactions energy: -304.576 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.596 local terms energy: -205.588249 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -28.542 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -420.277686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.277686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.277686 (E_RNA) where: Base-Base interactions energy: -222.686 where: short stacking energy: -118.615 Base-Backbone interact. energy: -1.821 local terms energy: -195.771447 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -5.660 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -253.300291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.300291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.300291 (E_RNA) where: Base-Base interactions energy: -83.247 where: short stacking energy: -71.758 Base-Backbone interact. energy: 5.655 local terms energy: -175.708244 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -36.136 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: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1081.243364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.243364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.243364 (E_RNA) where: Base-Base interactions energy: -757.599 where: short stacking energy: -317.864 Base-Backbone interact. energy: -2.276 local terms energy: -321.368128 where: bonds (distance) C4'-P energy: -59.508 bonds (distance) P-C4' energy: -67.790 flat angles C4'-P-C4' energy: -66.446 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -87.718 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: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1031.439888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.439888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.439888 (E_RNA) where: Base-Base interactions energy: -704.092 where: short stacking energy: -300.242 Base-Backbone interact. energy: -2.862 local terms energy: -324.485555 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -63.643 flat angles C4'-P-C4' energy: -70.228 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -89.726 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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -988.172356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.172356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.172356 (E_RNA) where: Base-Base interactions energy: -701.065 where: short stacking energy: -272.398 Base-Backbone interact. energy: -0.746 local terms energy: -286.360777 where: bonds (distance) C4'-P energy: -61.743 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -71.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -948.776614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.776614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.776614 (E_RNA) where: Base-Base interactions energy: -636.294 where: short stacking energy: -282.018 Base-Backbone interact. energy: -1.012 local terms energy: -311.470755 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -69.055 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -84.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -825.345644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.345644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.345644 (E_RNA) where: Base-Base interactions energy: -556.570 where: short stacking energy: -223.447 Base-Backbone interact. energy: -1.292 local terms energy: -267.483488 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -62.405 flat angles C4'-P-C4' energy: -67.561 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -693.355184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.355184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.355184 (E_RNA) where: Base-Base interactions energy: -440.415 where: short stacking energy: -190.473 Base-Backbone interact. energy: 0.572 local terms energy: -253.511682 where: bonds (distance) C4'-P energy: -58.158 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -673.275736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.275736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.275736 (E_RNA) where: Base-Base interactions energy: -442.012 where: short stacking energy: -186.228 Base-Backbone interact. energy: -0.965 local terms energy: -230.298122 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -67.728 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -35.775 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: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -434.185776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.185776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.185776 (E_RNA) where: Base-Base interactions energy: -242.586 where: short stacking energy: -128.838 Base-Backbone interact. energy: 1.206 local terms energy: -192.804884 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -6.631 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: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -477.004047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.004047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.004047 (E_RNA) where: Base-Base interactions energy: -280.783 where: short stacking energy: -138.263 Base-Backbone interact. energy: -0.785 local terms energy: -195.436661 where: bonds (distance) C4'-P energy: -52.480 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -15.994 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: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -253.032927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.032927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.032927 (E_RNA) where: Base-Base interactions energy: -84.024 where: short stacking energy: -81.294 Base-Backbone interact. energy: -0.688 local terms energy: -168.320859 where: bonds (distance) C4'-P energy: -58.980 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1095.494334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.494334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.494334 (E_RNA) where: Base-Base interactions energy: -772.268 where: short stacking energy: -330.565 Base-Backbone interact. energy: -3.177 local terms energy: -320.049895 where: bonds (distance) C4'-P energy: -66.325 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -67.274 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -83.880 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: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1033.290775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.290775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.290775 (E_RNA) where: Base-Base interactions energy: -713.526 where: short stacking energy: -299.972 Base-Backbone interact. energy: -3.056 local terms energy: -316.709469 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -62.647 flat angles C4'-P-C4' energy: -69.352 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -83.891 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: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1008.099479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.099479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.099479 (E_RNA) where: Base-Base interactions energy: -716.917 where: short stacking energy: -278.131 Base-Backbone interact. energy: -1.098 local terms energy: -290.084564 where: bonds (distance) C4'-P energy: -61.211 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -63.208 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -74.857 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: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -971.225602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.225602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.225602 (E_RNA) where: Base-Base interactions energy: -661.260 where: short stacking energy: -310.027 Base-Backbone interact. energy: -2.452 local terms energy: -307.513425 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -95.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -838.712214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.712214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.712214 (E_RNA) where: Base-Base interactions energy: -562.432 where: short stacking energy: -254.637 Base-Backbone interact. energy: -0.613 local terms energy: -275.667240 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -661.109234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.109234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.109234 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -203.687 Base-Backbone interact. energy: -2.235 local terms energy: -239.807981 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -62.757 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -45.370 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: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -632.962384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.962384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.962384 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -184.548 Base-Backbone interact. energy: -1.199 local terms energy: -215.342031 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -40.920 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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -466.319734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.319734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.319734 (E_RNA) where: Base-Base interactions energy: -263.269 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.875 local terms energy: -202.175564 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -503.887719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.887719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.887719 (E_RNA) where: Base-Base interactions energy: -288.796 where: short stacking energy: -124.649 Base-Backbone interact. energy: -0.234 local terms energy: -214.857510 where: bonds (distance) C4'-P energy: -57.952 bonds (distance) P-C4' energy: -64.665 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -253.547465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.547465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.547465 (E_RNA) where: Base-Base interactions energy: -84.219 where: short stacking energy: -72.245 Base-Backbone interact. energy: -1.541 local terms energy: -167.787921 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: 7.939 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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1071.915606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.915606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.915606 (E_RNA) where: Base-Base interactions energy: -748.512 where: short stacking energy: -302.122 Base-Backbone interact. energy: -1.125 local terms energy: -322.279041 where: bonds (distance) C4'-P energy: -62.271 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -69.944 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -88.418 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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1023.308846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.308846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.308846 (E_RNA) where: Base-Base interactions energy: -731.197 where: short stacking energy: -281.692 Base-Backbone interact. energy: -0.830 local terms energy: -291.282005 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -62.622 flat angles P-C4'-P energy: -47.214 tors. eta vs tors. theta energy: -67.034 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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1003.347351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.347351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.347351 (E_RNA) where: Base-Base interactions energy: -701.586 where: short stacking energy: -310.107 Base-Backbone interact. energy: -2.825 local terms energy: -298.936426 where: bonds (distance) C4'-P energy: -55.860 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -64.668 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -91.714 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: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -955.499552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.499552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.499552 (E_RNA) where: Base-Base interactions energy: -642.480 where: short stacking energy: -293.199 Base-Backbone interact. energy: -1.012 local terms energy: -312.007245 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -71.304 flat angles P-C4'-P energy: -52.904 tors. eta vs tors. theta energy: -85.519 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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -851.371903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.371903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.371903 (E_RNA) where: Base-Base interactions energy: -577.810 where: short stacking energy: -246.899 Base-Backbone interact. energy: 2.669 local terms energy: -276.231355 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -73.073 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: 341 Temperature: 1.150000 Total energy: -724.006641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.006641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.006641 (E_RNA) where: Base-Base interactions energy: -478.216 where: short stacking energy: -203.561 Base-Backbone interact. energy: 0.096 local terms energy: -245.886195 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -59.828 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -626.385019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.385019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.385019 (E_RNA) where: Base-Base interactions energy: -402.697 where: short stacking energy: -194.571 Base-Backbone interact. energy: -0.832 local terms energy: -222.856137 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -37.719 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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -563.963647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.963647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.963647 (E_RNA) where: Base-Base interactions energy: -362.476 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.857 local terms energy: -200.630564 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -461.015546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.015546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.015546 (E_RNA) where: Base-Base interactions energy: -275.443 where: short stacking energy: -129.898 Base-Backbone interact. energy: -0.475 local terms energy: -185.097458 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -269.034209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.034209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.034209 (E_RNA) where: Base-Base interactions energy: -89.213 where: short stacking energy: -73.013 Base-Backbone interact. energy: -0.079 local terms energy: -179.742418 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: 4.078 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: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1089.829740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.829740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.829740 (E_RNA) where: Base-Base interactions energy: -745.220 where: short stacking energy: -299.928 Base-Backbone interact. energy: -2.298 local terms energy: -342.311988 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -64.749 flat angles C4'-P-C4' energy: -70.940 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: -90.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1019.097242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.097242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.097242 (E_RNA) where: Base-Base interactions energy: -717.994 where: short stacking energy: -295.052 Base-Backbone interact. energy: -0.226 local terms energy: -300.877273 where: bonds (distance) C4'-P energy: -65.562 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -62.728 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -77.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -967.300114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.300114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.300114 (E_RNA) where: Base-Base interactions energy: -678.123 where: short stacking energy: -287.279 Base-Backbone interact. energy: -0.181 local terms energy: -288.996448 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -82.574 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: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -987.197048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.197048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.197048 (E_RNA) where: Base-Base interactions energy: -695.484 where: short stacking energy: -293.798 Base-Backbone interact. energy: -0.839 local terms energy: -290.874138 where: bonds (distance) C4'-P energy: -63.962 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -82.381 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -856.038313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.038313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.038313 (E_RNA) where: Base-Base interactions energy: -606.405 where: short stacking energy: -257.600 Base-Backbone interact. energy: -0.555 local terms energy: -249.078702 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -65.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -698.225961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.225961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.225961 (E_RNA) where: Base-Base interactions energy: -453.577 where: short stacking energy: -221.325 Base-Backbone interact. energy: -0.804 local terms energy: -243.845174 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -654.647086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.647086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.647086 (E_RNA) where: Base-Base interactions energy: -408.397 where: short stacking energy: -182.304 Base-Backbone interact. energy: 1.674 local terms energy: -247.924345 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -35.943 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: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -493.582639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.582639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.582639 (E_RNA) where: Base-Base interactions energy: -314.253 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.436 local terms energy: -178.894533 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -471.492189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.492189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.492189 (E_RNA) where: Base-Base interactions energy: -263.607 where: short stacking energy: -110.124 Base-Backbone interact. energy: -0.480 local terms energy: -207.404956 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -61.025 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -272.278793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.278793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.278793 (E_RNA) where: Base-Base interactions energy: -109.682 where: short stacking energy: -90.728 Base-Backbone interact. energy: 2.137 local terms energy: -164.733163 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: 8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1085.237955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.237955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.237955 (E_RNA) where: Base-Base interactions energy: -768.949 where: short stacking energy: -308.037 Base-Backbone interact. energy: -1.244 local terms energy: -315.044330 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -60.974 flat angles C4'-P-C4' energy: -61.220 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -89.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1023.663008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.663008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.663008 (E_RNA) where: Base-Base interactions energy: -718.488 where: short stacking energy: -293.454 Base-Backbone interact. energy: -2.226 local terms energy: -302.948482 where: bonds (distance) C4'-P energy: -60.583 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -68.575 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -82.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -982.331388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.331388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.331388 (E_RNA) where: Base-Base interactions energy: -679.088 where: short stacking energy: -310.325 Base-Backbone interact. energy: -1.956 local terms energy: -301.287077 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -67.941 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -84.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -971.414448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.414448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.414448 (E_RNA) where: Base-Base interactions energy: -680.633 where: short stacking energy: -280.245 Base-Backbone interact. energy: -3.481 local terms energy: -287.300354 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -83.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -815.317978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.317978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.317978 (E_RNA) where: Base-Base interactions energy: -531.255 where: short stacking energy: -239.251 Base-Backbone interact. energy: -2.074 local terms energy: -281.988715 where: bonds (distance) C4'-P energy: -68.040 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -702.282837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.282837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.282837 (E_RNA) where: Base-Base interactions energy: -451.527 where: short stacking energy: -206.047 Base-Backbone interact. energy: -2.697 local terms energy: -248.059276 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -640.681182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.681182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.681182 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -185.522 Base-Backbone interact. energy: 1.700 local terms energy: -229.756636 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -61.459 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -457.582624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.582624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.582624 (E_RNA) where: Base-Base interactions energy: -246.679 where: short stacking energy: -144.462 Base-Backbone interact. energy: 1.173 local terms energy: -212.076020 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -36.514 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -496.447151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.447151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.447151 (E_RNA) where: Base-Base interactions energy: -296.750 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.859 local terms energy: -198.839002 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -31.848 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: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -254.762680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.762680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.762680 (E_RNA) where: Base-Base interactions energy: -87.394 where: short stacking energy: -76.123 Base-Backbone interact. energy: -0.357 local terms energy: -167.011559 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: 4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1076.576664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.576664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.576664 (E_RNA) where: Base-Base interactions energy: -750.562 where: short stacking energy: -301.041 Base-Backbone interact. energy: -1.293 local terms energy: -324.721864 where: bonds (distance) C4'-P energy: -63.286 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -68.387 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -86.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1038.107472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.107472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.107472 (E_RNA) where: Base-Base interactions energy: -732.881 where: short stacking energy: -295.542 Base-Backbone interact. energy: -0.659 local terms energy: -304.566684 where: bonds (distance) C4'-P energy: -63.076 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -80.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1015.761973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.761973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.761973 (E_RNA) where: Base-Base interactions energy: -683.085 where: short stacking energy: -319.444 Base-Backbone interact. energy: -2.255 local terms energy: -330.421583 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -65.240 flat angles C4'-P-C4' energy: -69.561 flat angles P-C4'-P energy: -45.247 tors. eta vs tors. theta energy: -99.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -979.922783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.922783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.922783 (E_RNA) where: Base-Base interactions energy: -672.499 where: short stacking energy: -288.030 Base-Backbone interact. energy: -2.582 local terms energy: -304.841931 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -62.655 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -77.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -823.318554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.318554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.318554 (E_RNA) where: Base-Base interactions energy: -566.812 where: short stacking energy: -247.882 Base-Backbone interact. energy: 1.470 local terms energy: -257.975982 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -58.296 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -675.126027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.126027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.126027 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -200.343 Base-Backbone interact. energy: -0.881 local terms energy: -245.322230 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -652.611195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.611195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.611195 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -185.429 Base-Backbone interact. energy: -2.255 local terms energy: -236.496707 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -38.829 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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -445.085123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.085123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.085123 (E_RNA) where: Base-Base interactions energy: -256.046 where: short stacking energy: -136.525 Base-Backbone interact. energy: -2.382 local terms energy: -186.657347 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -60.188 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -494.221623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.221623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.221623 (E_RNA) where: Base-Base interactions energy: -306.291 where: short stacking energy: -142.536 Base-Backbone interact. energy: -0.373 local terms energy: -187.557972 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -21.750 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: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -270.198380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.198380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.198380 (E_RNA) where: Base-Base interactions energy: -91.735 where: short stacking energy: -84.828 Base-Backbone interact. energy: 0.959 local terms energy: -179.422703 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1085.068999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.068999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.068999 (E_RNA) where: Base-Base interactions energy: -757.288 where: short stacking energy: -308.290 Base-Backbone interact. energy: -4.183 local terms energy: -323.597957 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -65.458 flat angles P-C4'-P energy: -50.153 tors. eta vs tors. theta energy: -92.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1030.566179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.566179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.566179 (E_RNA) where: Base-Base interactions energy: -691.369 where: short stacking energy: -308.460 Base-Backbone interact. energy: -1.720 local terms energy: -337.476505 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -68.730 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -93.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1028.522010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.522010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.522010 (E_RNA) where: Base-Base interactions energy: -718.672 where: short stacking energy: -300.337 Base-Backbone interact. energy: -0.824 local terms energy: -309.026342 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -68.969 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -84.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -964.918533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.918533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.918533 (E_RNA) where: Base-Base interactions energy: -679.348 where: short stacking energy: -291.057 Base-Backbone interact. energy: 2.210 local terms energy: -287.780728 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -47.697 tors. eta vs tors. theta energy: -73.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -804.997289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.997289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.997289 (E_RNA) where: Base-Base interactions energy: -534.149 where: short stacking energy: -235.297 Base-Backbone interact. energy: -0.139 local terms energy: -270.708567 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -65.074 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -708.289923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.289923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.289923 (E_RNA) where: Base-Base interactions energy: -466.487 where: short stacking energy: -203.783 Base-Backbone interact. energy: -1.046 local terms energy: -240.757550 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -63.032 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -638.790041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.790041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.790041 (E_RNA) where: Base-Base interactions energy: -419.278 where: short stacking energy: -191.063 Base-Backbone interact. energy: 0.873 local terms energy: -220.385086 where: bonds (distance) C4'-P energy: -55.892 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -500.369346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.369346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.369346 (E_RNA) where: Base-Base interactions energy: -304.523 where: short stacking energy: -160.237 Base-Backbone interact. energy: 0.888 local terms energy: -196.734272 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -423.530421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.530421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.530421 (E_RNA) where: Base-Base interactions energy: -234.571 where: short stacking energy: -129.847 Base-Backbone interact. energy: -1.991 local terms energy: -186.969153 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -284.951202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.951202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.951202 (E_RNA) where: Base-Base interactions energy: -103.440 where: short stacking energy: -66.619 Base-Backbone interact. energy: -1.683 local terms energy: -179.828099 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: 9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1077.116686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.116686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.116686 (E_RNA) where: Base-Base interactions energy: -765.459 where: short stacking energy: -298.733 Base-Backbone interact. energy: -1.024 local terms energy: -310.633691 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -51.591 tors. eta vs tors. theta energy: -81.498 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: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1022.126474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.126474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.126474 (E_RNA) where: Base-Base interactions energy: -694.836 where: short stacking energy: -308.396 Base-Backbone interact. energy: -1.035 local terms energy: -326.255771 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -78.928 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -91.464 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1010.039341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.039341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.039341 (E_RNA) where: Base-Base interactions energy: -703.579 where: short stacking energy: -282.089 Base-Backbone interact. energy: -2.016 local terms energy: -304.444605 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -67.805 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -86.645 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -925.398860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.398860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.398860 (E_RNA) where: Base-Base interactions energy: -640.364 where: short stacking energy: -270.988 Base-Backbone interact. energy: -3.575 local terms energy: -281.459723 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -73.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -794.315487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.315487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.315487 (E_RNA) where: Base-Base interactions energy: -527.228 where: short stacking energy: -245.317 Base-Backbone interact. energy: -1.094 local terms energy: -265.993769 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -63.920 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: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -686.210373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.210373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.210373 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -201.635 Base-Backbone interact. energy: -1.039 local terms energy: -247.938711 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -60.699 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -624.635385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.635385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.635385 (E_RNA) where: Base-Base interactions energy: -394.402 where: short stacking energy: -178.938 Base-Backbone interact. energy: -1.732 local terms energy: -228.501465 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -496.436663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.436663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.436663 (E_RNA) where: Base-Base interactions energy: -295.395 where: short stacking energy: -144.028 Base-Backbone interact. energy: 1.941 local terms energy: -202.981953 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -33.127 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: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -398.758675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.758675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.758675 (E_RNA) where: Base-Base interactions energy: -201.995 where: short stacking energy: -105.849 Base-Backbone interact. energy: 3.377 local terms energy: -200.140144 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -28.911 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -253.652705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.652705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.652705 (E_RNA) where: Base-Base interactions energy: -101.144 where: short stacking energy: -64.248 Base-Backbone interact. energy: -0.120 local terms energy: -152.387930 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -14.588 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: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1083.833506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.833506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.833506 (E_RNA) where: Base-Base interactions energy: -768.519 where: short stacking energy: -313.886 Base-Backbone interact. energy: 0.005 local terms energy: -315.319097 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -69.555 flat angles P-C4'-P energy: -44.848 tors. eta vs tors. theta energy: -83.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1041.645164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.645164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.645164 (E_RNA) where: Base-Base interactions energy: -718.183 where: short stacking energy: -321.586 Base-Backbone interact. energy: -2.667 local terms energy: -320.794733 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -71.116 flat angles P-C4'-P energy: -52.502 tors. eta vs tors. theta energy: -84.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1004.779601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.779601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.779601 (E_RNA) where: Base-Base interactions energy: -693.754 where: short stacking energy: -291.624 Base-Backbone interact. energy: -0.136 local terms energy: -310.889325 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -79.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -967.804419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.804419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.804419 (E_RNA) where: Base-Base interactions energy: -671.558 where: short stacking energy: -285.392 Base-Backbone interact. energy: -1.160 local terms energy: -295.087021 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -82.917 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: 347 Temperature: 1.100000 Total energy: -774.930105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.930105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.930105 (E_RNA) where: Base-Base interactions energy: -525.961 where: short stacking energy: -218.947 Base-Backbone interact. energy: -1.433 local terms energy: -247.536722 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -48.128 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -735.083024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.083024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.083024 (E_RNA) where: Base-Base interactions energy: -495.278 where: short stacking energy: -218.554 Base-Backbone interact. energy: -2.534 local terms energy: -237.270993 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -50.266 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: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -655.593336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.593336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.593336 (E_RNA) where: Base-Base interactions energy: -422.007 where: short stacking energy: -190.875 Base-Backbone interact. energy: 5.306 local terms energy: -238.892285 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -38.330 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: 347 Temperature: 1.250000 Total energy: -511.714016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.714016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.714016 (E_RNA) where: Base-Base interactions energy: -305.772 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.249 local terms energy: -205.692721 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -411.526573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.526573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.526573 (E_RNA) where: Base-Base interactions energy: -237.060 where: short stacking energy: -117.211 Base-Backbone interact. energy: -0.174 local terms energy: -174.292614 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -260.511740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.511740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.511740 (E_RNA) where: Base-Base interactions energy: -86.937 where: short stacking energy: -57.973 Base-Backbone interact. energy: 1.744 local terms energy: -175.319708 where: bonds (distance) C4'-P energy: -62.731 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: 9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1088.022288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.022288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.022288 (E_RNA) where: Base-Base interactions energy: -757.371 where: short stacking energy: -300.255 Base-Backbone interact. energy: -1.088 local terms energy: -329.563588 where: bonds (distance) C4'-P energy: -64.574 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -66.301 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -86.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1022.706714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.706714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.706714 (E_RNA) where: Base-Base interactions energy: -705.897 where: short stacking energy: -324.406 Base-Backbone interact. energy: -2.601 local terms energy: -314.208013 where: bonds (distance) C4'-P energy: -65.862 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -65.262 flat angles P-C4'-P energy: -44.602 tors. eta vs tors. theta energy: -89.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -974.720753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.720753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.720753 (E_RNA) where: Base-Base interactions energy: -681.613 where: short stacking energy: -281.332 Base-Backbone interact. energy: -1.470 local terms energy: -291.638069 where: bonds (distance) C4'-P energy: -64.284 bonds (distance) P-C4' energy: -57.634 flat angles C4'-P-C4' energy: -69.160 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -71.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -949.112544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.112544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.112544 (E_RNA) where: Base-Base interactions energy: -648.044 where: short stacking energy: -277.870 Base-Backbone interact. energy: -3.156 local terms energy: -297.912535 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -755.807128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.807128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.807128 (E_RNA) where: Base-Base interactions energy: -501.621 where: short stacking energy: -227.773 Base-Backbone interact. energy: -1.223 local terms energy: -252.963174 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -701.447119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.447119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.447119 (E_RNA) where: Base-Base interactions energy: -474.882 where: short stacking energy: -196.897 Base-Backbone interact. energy: -0.839 local terms energy: -225.725786 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -40.002 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: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -652.023905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.023905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.023905 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -187.088 Base-Backbone interact. energy: -1.346 local terms energy: -234.205944 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -31.856 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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -485.811795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.811795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.811795 (E_RNA) where: Base-Base interactions energy: -277.559 where: short stacking energy: -143.672 Base-Backbone interact. energy: -1.292 local terms energy: -206.961047 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -13.214 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: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -324.359579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.359579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.359579 (E_RNA) where: Base-Base interactions energy: -159.287 where: short stacking energy: -118.238 Base-Backbone interact. energy: -0.858 local terms energy: -164.215050 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -1.190 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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -438.587449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.587449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.587449 (E_RNA) where: Base-Base interactions energy: -238.468 where: short stacking energy: -121.627 Base-Backbone interact. energy: 0.629 local terms energy: -200.749132 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1069.961592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.961592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.961592 (E_RNA) where: Base-Base interactions energy: -743.288 where: short stacking energy: -299.933 Base-Backbone interact. energy: -1.861 local terms energy: -324.812865 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -59.418 flat angles C4'-P-C4' energy: -74.985 flat angles P-C4'-P energy: -51.617 tors. eta vs tors. theta energy: -87.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1006.379393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.379393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.379393 (E_RNA) where: Base-Base interactions energy: -707.264 where: short stacking energy: -273.503 Base-Backbone interact. energy: -1.424 local terms energy: -297.691910 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -63.483 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -82.127 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: 349 Temperature: 1.000000 Total energy: -985.456904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.456904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.456904 (E_RNA) where: Base-Base interactions energy: -683.097 where: short stacking energy: -299.844 Base-Backbone interact. energy: -0.006 local terms energy: -302.353937 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -58.637 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -84.135 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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -959.659864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.659864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.659864 (E_RNA) where: Base-Base interactions energy: -668.417 where: short stacking energy: -282.206 Base-Backbone interact. energy: -0.843 local terms energy: -290.400584 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -82.905 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: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -812.780304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.780304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.780304 (E_RNA) where: Base-Base interactions energy: -531.650 where: short stacking energy: -232.028 Base-Backbone interact. energy: -2.515 local terms energy: -278.615090 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -64.453 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -73.324 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -711.838091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.838091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.838091 (E_RNA) where: Base-Base interactions energy: -484.840 where: short stacking energy: -197.319 Base-Backbone interact. energy: -0.955 local terms energy: -226.042690 where: bonds (distance) C4'-P energy: -58.755 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -627.502048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.502048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.502048 (E_RNA) where: Base-Base interactions energy: -397.033 where: short stacking energy: -186.739 Base-Backbone interact. energy: -0.278 local terms energy: -230.190941 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -544.391569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.391569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.391569 (E_RNA) where: Base-Base interactions energy: -357.738 where: short stacking energy: -180.833 Base-Backbone interact. energy: -1.858 local terms energy: -184.795916 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -33.036 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: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -301.001094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.001094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.001094 (E_RNA) where: Base-Base interactions energy: -138.912 where: short stacking energy: -87.442 Base-Backbone interact. energy: -1.341 local terms energy: -160.748740 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: 13.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -453.986882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.986882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.986882 (E_RNA) where: Base-Base interactions energy: -277.988 where: short stacking energy: -118.933 Base-Backbone interact. energy: 2.233 local terms energy: -178.232266 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -33.216 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: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1062.787437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.787437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.787437 (E_RNA) where: Base-Base interactions energy: -742.324 where: short stacking energy: -303.774 Base-Backbone interact. energy: -1.750 local terms energy: -318.713093 where: bonds (distance) C4'-P energy: -65.803 bonds (distance) P-C4' energy: -63.878 flat angles C4'-P-C4' energy: -68.363 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -79.118 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: 350 Temperature: 0.950000 Total energy: -984.645225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.645225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.645225 (E_RNA) where: Base-Base interactions energy: -694.038 where: short stacking energy: -273.425 Base-Backbone interact. energy: -1.815 local terms energy: -288.792845 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -59.873 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -72.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -986.059013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.059013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.059013 (E_RNA) where: Base-Base interactions energy: -686.102 where: short stacking energy: -308.465 Base-Backbone interact. energy: 1.051 local terms energy: -301.007994 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -83.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -965.549213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.549213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.549213 (E_RNA) where: Base-Base interactions energy: -662.695 where: short stacking energy: -288.397 Base-Backbone interact. energy: -2.667 local terms energy: -300.187407 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -87.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -791.053956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.053956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.053956 (E_RNA) where: Base-Base interactions energy: -518.105 where: short stacking energy: -222.288 Base-Backbone interact. energy: -0.998 local terms energy: -271.950926 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -64.572 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: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -748.178240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.178240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.178240 (E_RNA) where: Base-Base interactions energy: -518.135 where: short stacking energy: -202.376 Base-Backbone interact. energy: -1.415 local terms energy: -228.627821 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -577.917519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.917519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.917519 (E_RNA) where: Base-Base interactions energy: -364.304 where: short stacking energy: -166.260 Base-Backbone interact. energy: 0.888 local terms energy: -214.501288 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -19.511 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -495.276770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.276770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.276770 (E_RNA) where: Base-Base interactions energy: -284.387 where: short stacking energy: -140.408 Base-Backbone interact. energy: 3.657 local terms energy: -214.547051 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -481.731132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.731132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.731132 (E_RNA) where: Base-Base interactions energy: -290.022 where: short stacking energy: -144.412 Base-Backbone interact. energy: 1.711 local terms energy: -193.420074 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -259.144473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.144473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.144473 (E_RNA) where: Base-Base interactions energy: -89.256 where: short stacking energy: -80.987 Base-Backbone interact. energy: 0.922 local terms energy: -170.810437 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -61.814 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: 10.947 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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1085.472474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.472474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.472474 (E_RNA) where: Base-Base interactions energy: -757.700 where: short stacking energy: -310.101 Base-Backbone interact. energy: 0.577 local terms energy: -328.349330 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -63.572 flat angles C4'-P-C4' energy: -69.139 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -83.629 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1031.052827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.052827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.052827 (E_RNA) where: Base-Base interactions energy: -709.427 where: short stacking energy: -328.128 Base-Backbone interact. energy: -0.455 local terms energy: -321.170776 where: bonds (distance) C4'-P energy: -58.288 bonds (distance) P-C4' energy: -63.585 flat angles C4'-P-C4' energy: -65.893 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -90.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -985.544381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.544381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.544381 (E_RNA) where: Base-Base interactions energy: -682.536 where: short stacking energy: -300.994 Base-Backbone interact. energy: -3.565 local terms energy: -299.443261 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -83.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -952.923956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.923956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.923956 (E_RNA) where: Base-Base interactions energy: -666.293 where: short stacking energy: -282.716 Base-Backbone interact. energy: -0.566 local terms energy: -286.065002 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -69.943 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -76.316 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -812.745197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.745197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.745197 (E_RNA) where: Base-Base interactions energy: -559.180 where: short stacking energy: -224.382 Base-Backbone interact. energy: -1.605 local terms energy: -251.960394 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -60.713 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: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -775.542683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.542683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.542683 (E_RNA) where: Base-Base interactions energy: -519.155 where: short stacking energy: -235.058 Base-Backbone interact. energy: 0.520 local terms energy: -256.907554 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -50.031 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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -601.577524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.577524 (E_RNA) where: Base-Base interactions energy: -375.501 where: short stacking energy: -166.888 Base-Backbone interact. energy: -1.963 local terms energy: -224.112837 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -502.376571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.376571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.376571 (E_RNA) where: Base-Base interactions energy: -288.922 where: short stacking energy: -150.008 Base-Backbone interact. energy: -1.048 local terms energy: -212.406779 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -503.747670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.747670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.747670 (E_RNA) where: Base-Base interactions energy: -284.465 where: short stacking energy: -144.828 Base-Backbone interact. energy: -1.421 local terms energy: -217.862080 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -254.164093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.164093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.164093 (E_RNA) where: Base-Base interactions energy: -104.667 where: short stacking energy: -93.132 Base-Backbone interact. energy: -2.946 local terms energy: -146.550826 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: 3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1079.819260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.819260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.819260 (E_RNA) where: Base-Base interactions energy: -743.443 where: short stacking energy: -299.561 Base-Backbone interact. energy: -1.733 local terms energy: -334.643161 where: bonds (distance) C4'-P energy: -64.657 bonds (distance) P-C4' energy: -63.329 flat angles C4'-P-C4' energy: -66.807 flat angles P-C4'-P energy: -53.042 tors. eta vs tors. theta energy: -86.808 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: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1023.922917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.922917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.922917 (E_RNA) where: Base-Base interactions energy: -706.915 where: short stacking energy: -321.537 Base-Backbone interact. energy: -0.906 local terms energy: -316.102148 where: bonds (distance) C4'-P energy: -63.040 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -96.150 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -988.560165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.560165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.560165 (E_RNA) where: Base-Base interactions energy: -688.574 where: short stacking energy: -296.304 Base-Backbone interact. energy: -4.255 local terms energy: -295.731007 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -63.526 flat angles C4'-P-C4' energy: -68.786 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -76.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -966.543639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.543639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.543639 (E_RNA) where: Base-Base interactions energy: -676.295 where: short stacking energy: -300.488 Base-Backbone interact. energy: 0.281 local terms energy: -290.529766 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -82.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -804.689399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.689399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.689399 (E_RNA) where: Base-Base interactions energy: -529.537 where: short stacking energy: -254.257 Base-Backbone interact. energy: -3.205 local terms energy: -271.947203 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -65.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -748.691836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.691836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.691836 (E_RNA) where: Base-Base interactions energy: -482.727 where: short stacking energy: -219.468 Base-Backbone interact. energy: -0.776 local terms energy: -265.189700 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -62.666 flat angles C4'-P-C4' energy: -64.030 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -615.554703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.554703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.554703 (E_RNA) where: Base-Base interactions energy: -376.392 where: short stacking energy: -163.185 Base-Backbone interact. energy: 2.289 local terms energy: -241.451886 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -59.636 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -512.489275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.489275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.489275 (E_RNA) where: Base-Base interactions energy: -325.702 where: short stacking energy: -153.420 Base-Backbone interact. energy: 1.553 local terms energy: -188.339869 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -476.042466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.042466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.042466 (E_RNA) where: Base-Base interactions energy: -290.142 where: short stacking energy: -132.438 Base-Backbone interact. energy: -0.993 local terms energy: -184.907971 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -261.822300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.822300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.822300 (E_RNA) where: Base-Base interactions energy: -91.076 where: short stacking energy: -75.788 Base-Backbone interact. energy: -0.148 local terms energy: -170.598770 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: 0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1084.516310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.516310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.516310 (E_RNA) where: Base-Base interactions energy: -764.637 where: short stacking energy: -316.567 Base-Backbone interact. energy: -0.634 local terms energy: -319.246082 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -67.991 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -88.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1031.848712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.848712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.848712 (E_RNA) where: Base-Base interactions energy: -707.906 where: short stacking energy: -331.607 Base-Backbone interact. energy: -1.916 local terms energy: -322.026822 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -64.160 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -96.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -953.267048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.267048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.267048 (E_RNA) where: Base-Base interactions energy: -660.007 where: short stacking energy: -267.800 Base-Backbone interact. energy: -0.037 local terms energy: -293.222635 where: bonds (distance) C4'-P energy: -60.490 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -72.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -961.301441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.301441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.301441 (E_RNA) where: Base-Base interactions energy: -664.128 where: short stacking energy: -288.376 Base-Backbone interact. energy: -0.949 local terms energy: -296.224503 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -61.434 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -83.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -788.486984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.486984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.486984 (E_RNA) where: Base-Base interactions energy: -539.454 where: short stacking energy: -243.395 Base-Backbone interact. energy: 1.860 local terms energy: -250.893347 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -63.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -738.979793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.979793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.979793 (E_RNA) where: Base-Base interactions energy: -500.330 where: short stacking energy: -206.956 Base-Backbone interact. energy: -1.124 local terms energy: -237.526090 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -656.416363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.416363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.416363 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -187.766 Base-Backbone interact. energy: -1.123 local terms energy: -240.982985 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -39.344 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -523.257998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.257998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.257998 (E_RNA) where: Base-Base interactions energy: -303.372 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.748 local terms energy: -219.137586 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -65.153 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -453.869982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.869982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.869982 (E_RNA) where: Base-Base interactions energy: -262.371 where: short stacking energy: -130.052 Base-Backbone interact. energy: 1.639 local terms energy: -193.138757 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -2.725 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: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -252.006527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.006527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.006527 (E_RNA) where: Base-Base interactions energy: -102.500 where: short stacking energy: -81.246 Base-Backbone interact. energy: 0.606 local terms energy: -150.112628 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -58.204 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: 6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1075.114982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.114982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.114982 (E_RNA) where: Base-Base interactions energy: -759.554 where: short stacking energy: -306.183 Base-Backbone interact. energy: -1.093 local terms energy: -314.467987 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -67.920 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -83.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1032.465374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.465374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.465374 (E_RNA) where: Base-Base interactions energy: -717.748 where: short stacking energy: -306.405 Base-Backbone interact. energy: -2.391 local terms energy: -312.326538 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -51.364 tors. eta vs tors. theta energy: -90.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1004.443183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.443183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.443183 (E_RNA) where: Base-Base interactions energy: -687.241 where: short stacking energy: -280.831 Base-Backbone interact. energy: 0.126 local terms energy: -317.328676 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -67.606 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -87.766 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -955.623170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.623170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.623170 (E_RNA) where: Base-Base interactions energy: -667.688 where: short stacking energy: -269.009 Base-Backbone interact. energy: -2.700 local terms energy: -285.235009 where: bonds (distance) C4'-P energy: -60.098 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -71.583 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: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -803.955613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.955613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.955613 (E_RNA) where: Base-Base interactions energy: -546.506 where: short stacking energy: -246.770 Base-Backbone interact. energy: -0.009 local terms energy: -257.439831 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -65.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -764.867439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.867439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.867439 (E_RNA) where: Base-Base interactions energy: -523.750 where: short stacking energy: -235.873 Base-Backbone interact. energy: -1.110 local terms energy: -240.007540 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -652.433146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.433146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.433146 (E_RNA) where: Base-Base interactions energy: -410.401 where: short stacking energy: -173.304 Base-Backbone interact. energy: -3.226 local terms energy: -238.806047 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -523.182481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.182481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.182481 (E_RNA) where: Base-Base interactions energy: -307.693 where: short stacking energy: -146.157 Base-Backbone interact. energy: 1.466 local terms energy: -216.955516 where: bonds (distance) C4'-P energy: -52.304 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -419.552175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.552175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.552175 (E_RNA) where: Base-Base interactions energy: -236.233 where: short stacking energy: -119.613 Base-Backbone interact. energy: 0.966 local terms energy: -184.285350 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -288.297870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.297870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.297870 (E_RNA) where: Base-Base interactions energy: -127.476 where: short stacking energy: -91.552 Base-Backbone interact. energy: 6.312 local terms energy: -167.134382 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1080.138324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.138324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.138324 (E_RNA) where: Base-Base interactions energy: -772.256 where: short stacking energy: -316.907 Base-Backbone interact. energy: -2.321 local terms energy: -305.560791 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -66.572 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -88.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1002.649929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.649929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.649929 (E_RNA) where: Base-Base interactions energy: -694.203 where: short stacking energy: -321.846 Base-Backbone interact. energy: -1.151 local terms energy: -307.295579 where: bonds (distance) C4'-P energy: -60.361 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -67.169 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -80.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1022.171410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.171410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.171410 (E_RNA) where: Base-Base interactions energy: -710.456 where: short stacking energy: -318.905 Base-Backbone interact. energy: -2.366 local terms energy: -309.349395 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -88.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -956.450698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.450698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.450698 (E_RNA) where: Base-Base interactions energy: -669.901 where: short stacking energy: -261.558 Base-Backbone interact. energy: 0.783 local terms energy: -287.332596 where: bonds (distance) C4'-P energy: -54.115 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -65.291 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -79.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -761.696012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.696012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.696012 (E_RNA) where: Base-Base interactions energy: -512.225 where: short stacking energy: -218.015 Base-Backbone interact. energy: -1.082 local terms energy: -248.388445 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -56.013 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -767.712874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.712874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.712874 (E_RNA) where: Base-Base interactions energy: -520.074 where: short stacking energy: -210.105 Base-Backbone interact. energy: -0.948 local terms energy: -246.691709 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -58.729 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: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -658.836143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.836143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.836143 (E_RNA) where: Base-Base interactions energy: -439.061 where: short stacking energy: -193.886 Base-Backbone interact. energy: -0.042 local terms energy: -219.733585 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -37.604 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: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -525.311559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.311559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.311559 (E_RNA) where: Base-Base interactions energy: -309.538 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.170 local terms energy: -215.603127 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -427.973894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.973894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.973894 (E_RNA) where: Base-Base interactions energy: -262.079 where: short stacking energy: -132.946 Base-Backbone interact. energy: -1.186 local terms energy: -164.707994 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -324.901561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.901561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.901561 (E_RNA) where: Base-Base interactions energy: -152.685 where: short stacking energy: -90.144 Base-Backbone interact. energy: -1.506 local terms energy: -170.711019 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1076.365170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.365170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.365170 (E_RNA) where: Base-Base interactions energy: -757.539 where: short stacking energy: -309.608 Base-Backbone interact. energy: -0.820 local terms energy: -318.005340 where: bonds (distance) C4'-P energy: -65.001 bonds (distance) P-C4' energy: -60.175 flat angles C4'-P-C4' energy: -67.330 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -78.841 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: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1021.361449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.361449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.361449 (E_RNA) where: Base-Base interactions energy: -704.597 where: short stacking energy: -310.193 Base-Backbone interact. energy: -4.537 local terms energy: -312.227038 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -66.352 flat angles C4'-P-C4' energy: -67.224 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -91.827 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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1012.085714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.085714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.085714 (E_RNA) where: Base-Base interactions energy: -695.732 where: short stacking energy: -299.464 Base-Backbone interact. energy: 0.830 local terms energy: -317.184478 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -47.963 tors. eta vs tors. theta energy: -89.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -936.622614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.622614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.622614 (E_RNA) where: Base-Base interactions energy: -644.660 where: short stacking energy: -263.516 Base-Backbone interact. energy: -2.788 local terms energy: -289.174112 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -66.659 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -81.576 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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -847.091061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.091061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.091061 (E_RNA) where: Base-Base interactions energy: -587.876 where: short stacking energy: -251.119 Base-Backbone interact. energy: -0.044 local terms energy: -259.170825 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -59.412 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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -761.278245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.278245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.278245 (E_RNA) where: Base-Base interactions energy: -490.609 where: short stacking energy: -212.093 Base-Backbone interact. energy: -1.522 local terms energy: -269.147760 where: bonds (distance) C4'-P energy: -63.779 bonds (distance) P-C4' energy: -60.499 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -678.397139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.397139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.397139 (E_RNA) where: Base-Base interactions energy: -429.244 where: short stacking energy: -197.488 Base-Backbone interact. energy: -1.521 local terms energy: -247.631538 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -517.747764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.747764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.747764 (E_RNA) where: Base-Base interactions energy: -300.216 where: short stacking energy: -142.129 Base-Backbone interact. energy: -3.883 local terms energy: -213.648573 where: bonds (distance) C4'-P energy: -57.960 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -385.568148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.568148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.568148 (E_RNA) where: Base-Base interactions energy: -187.552 where: short stacking energy: -130.509 Base-Backbone interact. energy: 4.750 local terms energy: -202.765740 where: bonds (distance) C4'-P energy: -61.885 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -21.719 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: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -410.145008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.145008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.145008 (E_RNA) where: Base-Base interactions energy: -228.592 where: short stacking energy: -124.060 Base-Backbone interact. energy: -0.317 local terms energy: -181.236438 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -10.467 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: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1070.049999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.049999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.049999 (E_RNA) where: Base-Base interactions energy: -759.667 where: short stacking energy: -307.999 Base-Backbone interact. energy: -2.577 local terms energy: -307.806055 where: bonds (distance) C4'-P energy: -60.862 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -81.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1022.653745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.653745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.653745 (E_RNA) where: Base-Base interactions energy: -697.578 where: short stacking energy: -299.225 Base-Backbone interact. energy: -1.835 local terms energy: -323.241667 where: bonds (distance) C4'-P energy: -66.364 bonds (distance) P-C4' energy: -61.983 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -89.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -991.410809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.410809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.410809 (E_RNA) where: Base-Base interactions energy: -673.473 where: short stacking energy: -285.163 Base-Backbone interact. energy: -2.889 local terms energy: -315.048428 where: bonds (distance) C4'-P energy: -62.207 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -45.627 tors. eta vs tors. theta energy: -84.626 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: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -947.192272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.192272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.192272 (E_RNA) where: Base-Base interactions energy: -656.497 where: short stacking energy: -262.114 Base-Backbone interact. energy: 3.036 local terms energy: -293.730758 where: bonds (distance) C4'-P energy: -60.304 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -67.830 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -771.925137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.925137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.925137 (E_RNA) where: Base-Base interactions energy: -514.567 where: short stacking energy: -218.428 Base-Backbone interact. energy: 3.456 local terms energy: -260.813985 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -787.612398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.612398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.612398 (E_RNA) where: Base-Base interactions energy: -535.127 where: short stacking energy: -238.215 Base-Backbone interact. energy: -2.830 local terms energy: -249.655385 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -54.239 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: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -638.590459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.590459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.590459 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -173.126 Base-Backbone interact. energy: -1.602 local terms energy: -218.814546 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -523.697198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.697198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.697198 (E_RNA) where: Base-Base interactions energy: -306.731 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.474 local terms energy: -216.492550 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -373.298160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.298160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.298160 (E_RNA) where: Base-Base interactions energy: -201.353 where: short stacking energy: -123.273 Base-Backbone interact. energy: -0.436 local terms energy: -171.509303 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -400.048631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.048631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.048631 (E_RNA) where: Base-Base interactions energy: -222.096 where: short stacking energy: -122.558 Base-Backbone interact. energy: 2.503 local terms energy: -180.455007 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1071.696568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.696568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.696568 (E_RNA) where: Base-Base interactions energy: -738.174 where: short stacking energy: -289.055 Base-Backbone interact. energy: -1.746 local terms energy: -331.777028 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -74.310 flat angles P-C4'-P energy: -46.578 tors. eta vs tors. theta energy: -80.830 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1028.444682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.444682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.444682 (E_RNA) where: Base-Base interactions energy: -711.009 where: short stacking energy: -322.126 Base-Backbone interact. energy: -2.312 local terms energy: -315.123385 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -71.636 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -92.674 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1007.754000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.754000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.754000 (E_RNA) where: Base-Base interactions energy: -699.250 where: short stacking energy: -299.717 Base-Backbone interact. energy: -3.305 local terms energy: -305.198996 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -65.091 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -90.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -942.743627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.743627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.743627 (E_RNA) where: Base-Base interactions energy: -654.886 where: short stacking energy: -272.741 Base-Backbone interact. energy: 1.085 local terms energy: -288.943231 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -72.556 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -759.951444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.951444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.951444 (E_RNA) where: Base-Base interactions energy: -498.006 where: short stacking energy: -220.147 Base-Backbone interact. energy: 0.832 local terms energy: -262.776689 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -65.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -764.244621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.244621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.244621 (E_RNA) where: Base-Base interactions energy: -505.771 where: short stacking energy: -224.090 Base-Backbone interact. energy: -2.128 local terms energy: -256.345189 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -63.278 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -643.692443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.692443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.692443 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -182.262 Base-Backbone interact. energy: -0.553 local terms energy: -237.996031 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -37.032 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: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -498.202070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.202070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.202070 (E_RNA) where: Base-Base interactions energy: -305.181 where: short stacking energy: -124.509 Base-Backbone interact. energy: 0.956 local terms energy: -193.976644 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -11.238 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: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -382.911412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.911412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.911412 (E_RNA) where: Base-Base interactions energy: -201.389 where: short stacking energy: -115.262 Base-Backbone interact. energy: 0.290 local terms energy: -181.812876 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -59.595 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -6.556 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: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -381.307125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.307125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.307125 (E_RNA) where: Base-Base interactions energy: -206.387 where: short stacking energy: -129.104 Base-Backbone interact. energy: 0.067 local terms energy: -174.986695 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1073.742318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.742318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.742318 (E_RNA) where: Base-Base interactions energy: -749.001 where: short stacking energy: -307.137 Base-Backbone interact. energy: -2.280 local terms energy: -322.461058 where: bonds (distance) C4'-P energy: -56.452 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -83.165 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1040.827009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.827009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.827009 (E_RNA) where: Base-Base interactions energy: -719.553 where: short stacking energy: -317.333 Base-Backbone interact. energy: -1.464 local terms energy: -319.809795 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -64.494 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -91.928 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: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -995.969369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.969369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.969369 (E_RNA) where: Base-Base interactions energy: -689.312 where: short stacking energy: -310.310 Base-Backbone interact. energy: -2.084 local terms energy: -304.573873 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -88.911 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: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -914.523787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.523787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.523787 (E_RNA) where: Base-Base interactions energy: -636.845 where: short stacking energy: -256.098 Base-Backbone interact. energy: -3.682 local terms energy: -273.996368 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -69.552 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -803.989534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.989534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.989534 (E_RNA) where: Base-Base interactions energy: -537.070 where: short stacking energy: -252.616 Base-Backbone interact. energy: 3.592 local terms energy: -270.511717 where: bonds (distance) C4'-P energy: -60.153 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -69.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -738.967625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.967625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.967625 (E_RNA) where: Base-Base interactions energy: -483.676 where: short stacking energy: -202.270 Base-Backbone interact. energy: -1.144 local terms energy: -254.146989 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -63.569 flat angles C4'-P-C4' energy: -59.666 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -610.635780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.635780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.635780 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -178.870 Base-Backbone interact. energy: 4.691 local terms energy: -209.557979 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -509.240874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.240874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.240874 (E_RNA) where: Base-Base interactions energy: -305.030 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.198 local terms energy: -204.012220 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -416.214937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.214937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.214937 (E_RNA) where: Base-Base interactions energy: -205.470 where: short stacking energy: -112.007 Base-Backbone interact. energy: 1.051 local terms energy: -211.795911 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -25.932 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -322.863607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.863607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.863607 (E_RNA) where: Base-Base interactions energy: -167.329 where: short stacking energy: -91.811 Base-Backbone interact. energy: 3.119 local terms energy: -158.653042 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1091.720732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.720732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.720732 (E_RNA) where: Base-Base interactions energy: -775.085 where: short stacking energy: -317.748 Base-Backbone interact. energy: -2.117 local terms energy: -314.518066 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -66.452 flat angles P-C4'-P energy: -47.998 tors. eta vs tors. theta energy: -87.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1037.605445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.605445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.605445 (E_RNA) where: Base-Base interactions energy: -711.233 where: short stacking energy: -316.513 Base-Backbone interact. energy: -1.193 local terms energy: -325.179544 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -63.312 flat angles C4'-P-C4' energy: -66.328 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -93.498 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: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -988.863270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.863270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.863270 (E_RNA) where: Base-Base interactions energy: -699.250 where: short stacking energy: -297.186 Base-Backbone interact. energy: -5.214 local terms energy: -284.399970 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -78.806 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: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -944.453806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.453806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.453806 (E_RNA) where: Base-Base interactions energy: -646.127 where: short stacking energy: -265.273 Base-Backbone interact. energy: 0.717 local terms energy: -299.043736 where: bonds (distance) C4'-P energy: -57.395 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -66.675 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -77.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -838.343230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.343230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.343230 (E_RNA) where: Base-Base interactions energy: -564.343 where: short stacking energy: -251.642 Base-Backbone interact. energy: -0.906 local terms energy: -273.094667 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -64.455 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -63.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -770.713334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.713334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.713334 (E_RNA) where: Base-Base interactions energy: -530.322 where: short stacking energy: -254.651 Base-Backbone interact. energy: 1.893 local terms energy: -242.284444 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -53.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -631.216933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.216933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.216933 (E_RNA) where: Base-Base interactions energy: -411.091 where: short stacking energy: -183.173 Base-Backbone interact. energy: -1.051 local terms energy: -219.075312 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -61.319 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -36.092 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: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -529.603527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.603527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.603527 (E_RNA) where: Base-Base interactions energy: -305.737 where: short stacking energy: -150.917 Base-Backbone interact. energy: 0.231 local terms energy: -224.097774 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -422.305857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.305857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.305857 (E_RNA) where: Base-Base interactions energy: -239.815 where: short stacking energy: -131.001 Base-Backbone interact. energy: -1.466 local terms energy: -181.024419 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -23.208 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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -347.595611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.595611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.595611 (E_RNA) where: Base-Base interactions energy: -185.018 where: short stacking energy: -112.628 Base-Backbone interact. energy: 1.797 local terms energy: -164.375148 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -9.914 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: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1068.214311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.214311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.214311 (E_RNA) where: Base-Base interactions energy: -745.852 where: short stacking energy: -303.513 Base-Backbone interact. energy: -1.483 local terms energy: -320.879259 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -67.587 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -90.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1018.076450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.076450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.076450 (E_RNA) where: Base-Base interactions energy: -704.059 where: short stacking energy: -303.157 Base-Backbone interact. energy: -1.588 local terms energy: -312.429455 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -66.661 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -91.785 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -998.147115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.147115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.147115 (E_RNA) where: Base-Base interactions energy: -690.917 where: short stacking energy: -310.633 Base-Backbone interact. energy: -1.823 local terms energy: -305.407268 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -62.873 flat angles P-C4'-P energy: -45.133 tors. eta vs tors. theta energy: -94.017 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -937.198562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.198562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.198562 (E_RNA) where: Base-Base interactions energy: -661.206 where: short stacking energy: -265.748 Base-Backbone interact. energy: 0.516 local terms energy: -276.508135 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -59.515 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -75.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -824.391795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.391795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.391795 (E_RNA) where: Base-Base interactions energy: -564.965 where: short stacking energy: -228.650 Base-Backbone interact. energy: -2.772 local terms energy: -256.654332 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -61.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -754.762497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.762497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.762497 (E_RNA) where: Base-Base interactions energy: -487.358 where: short stacking energy: -219.994 Base-Backbone interact. energy: -1.103 local terms energy: -266.301402 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -609.691997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.691997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.691997 (E_RNA) where: Base-Base interactions energy: -368.016 where: short stacking energy: -177.324 Base-Backbone interact. energy: -1.394 local terms energy: -240.282634 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -43.231 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: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -511.294180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.294180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.294180 (E_RNA) where: Base-Base interactions energy: -310.680 where: short stacking energy: -160.296 Base-Backbone interact. energy: 2.614 local terms energy: -203.228749 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -442.813557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.813557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.813557 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -132.007 Base-Backbone interact. energy: 1.844 local terms energy: -202.245055 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -13.663 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: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -333.373387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.373387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.373387 (E_RNA) where: Base-Base interactions energy: -154.456 where: short stacking energy: -89.973 Base-Backbone interact. energy: -1.604 local terms energy: -177.312576 where: bonds (distance) C4'-P energy: -56.608 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1066.664654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.664654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.664654 (E_RNA) where: Base-Base interactions energy: -750.246 where: short stacking energy: -306.166 Base-Backbone interact. energy: -0.446 local terms energy: -315.972320 where: bonds (distance) C4'-P energy: -64.421 bonds (distance) P-C4' energy: -63.692 flat angles C4'-P-C4' energy: -61.443 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -85.305 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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1024.680789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.680789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.680789 (E_RNA) where: Base-Base interactions energy: -692.488 where: short stacking energy: -294.163 Base-Backbone interact. energy: -2.027 local terms energy: -330.166430 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -70.722 flat angles P-C4'-P energy: -50.701 tors. eta vs tors. theta energy: -92.221 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1011.616350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.616350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.616350 (E_RNA) where: Base-Base interactions energy: -689.468 where: short stacking energy: -313.874 Base-Backbone interact. energy: -2.148 local terms energy: -320.000403 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -64.451 flat angles P-C4'-P energy: -48.310 tors. eta vs tors. theta energy: -91.595 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: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -924.771801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.771801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.771801 (E_RNA) where: Base-Base interactions energy: -627.385 where: short stacking energy: -259.109 Base-Backbone interact. energy: -2.196 local terms energy: -295.190680 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -791.488970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.488970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.488970 (E_RNA) where: Base-Base interactions energy: -525.761 where: short stacking energy: -240.826 Base-Backbone interact. energy: -0.980 local terms energy: -264.747476 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -64.950 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: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -805.746410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.746410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.746410 (E_RNA) where: Base-Base interactions energy: -563.522 where: short stacking energy: -239.301 Base-Backbone interact. energy: -0.868 local terms energy: -241.355776 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -56.353 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: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -617.551766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.551766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.551766 (E_RNA) where: Base-Base interactions energy: -375.228 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.880 local terms energy: -241.443466 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -542.118257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.118257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.118257 (E_RNA) where: Base-Base interactions energy: -323.110 where: short stacking energy: -151.147 Base-Backbone interact. energy: -1.995 local terms energy: -217.012853 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -30.141 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: 362 Temperature: 1.300000 Total energy: -439.041278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.041278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.041278 (E_RNA) where: Base-Base interactions energy: -235.358 where: short stacking energy: -137.428 Base-Backbone interact. energy: -1.321 local terms energy: -202.361447 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -330.510982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.510982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.510982 (E_RNA) where: Base-Base interactions energy: -151.961 where: short stacking energy: -78.032 Base-Backbone interact. energy: -1.540 local terms energy: -177.010648 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -35.576 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1080.484254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.484254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.484254 (E_RNA) where: Base-Base interactions energy: -756.149 where: short stacking energy: -309.042 Base-Backbone interact. energy: -1.380 local terms energy: -322.954880 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -65.205 flat angles C4'-P-C4' energy: -72.380 flat angles P-C4'-P energy: -50.538 tors. eta vs tors. theta energy: -85.014 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1012.909403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.909403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.909403 (E_RNA) where: Base-Base interactions energy: -688.435 where: short stacking energy: -301.575 Base-Backbone interact. energy: -2.152 local terms energy: -322.322560 where: bonds (distance) C4'-P energy: -63.453 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -70.307 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -87.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1017.083732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.083732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.083732 (E_RNA) where: Base-Base interactions energy: -686.441 where: short stacking energy: -286.351 Base-Backbone interact. energy: -2.497 local terms energy: -328.146200 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -65.793 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -93.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -910.916543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.916543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.916543 (E_RNA) where: Base-Base interactions energy: -643.415 where: short stacking energy: -271.507 Base-Backbone interact. energy: -2.090 local terms energy: -265.411900 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -68.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -764.398268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.398268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.398268 (E_RNA) where: Base-Base interactions energy: -516.128 where: short stacking energy: -237.275 Base-Backbone interact. energy: -2.771 local terms energy: -245.499679 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -56.227 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: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -797.052856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.052856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.052856 (E_RNA) where: Base-Base interactions energy: -521.002 where: short stacking energy: -223.343 Base-Backbone interact. energy: -3.107 local terms energy: -272.944473 where: bonds (distance) C4'-P energy: -64.317 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -655.364699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.364699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.364699 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -186.447 Base-Backbone interact. energy: -0.382 local terms energy: -244.782030 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -523.124777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.124777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.124777 (E_RNA) where: Base-Base interactions energy: -302.819 where: short stacking energy: -145.763 Base-Backbone interact. energy: 0.381 local terms energy: -220.686845 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -29.219 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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -400.915410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.915410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.915410 (E_RNA) where: Base-Base interactions energy: -208.918 where: short stacking energy: -107.607 Base-Backbone interact. energy: -0.749 local terms energy: -191.248297 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -346.831299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.831299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.831299 (E_RNA) where: Base-Base interactions energy: -174.869 where: short stacking energy: -96.889 Base-Backbone interact. energy: -0.636 local terms energy: -171.326390 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -11.021 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: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1060.167417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.167417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.167417 (E_RNA) where: Base-Base interactions energy: -749.938 where: short stacking energy: -304.116 Base-Backbone interact. energy: -1.324 local terms energy: -308.905758 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -57.753 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -89.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1007.513499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.513499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.513499 (E_RNA) where: Base-Base interactions energy: -683.723 where: short stacking energy: -282.821 Base-Backbone interact. energy: -1.567 local terms energy: -322.223587 where: bonds (distance) C4'-P energy: -61.547 bonds (distance) P-C4' energy: -66.555 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -84.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1040.004464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.004464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.004464 (E_RNA) where: Base-Base interactions energy: -719.804 where: short stacking energy: -326.551 Base-Backbone interact. energy: -2.193 local terms energy: -318.007985 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -54.994 tors. eta vs tors. theta energy: -96.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -941.056252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.056252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.056252 (E_RNA) where: Base-Base interactions energy: -666.569 where: short stacking energy: -259.317 Base-Backbone interact. energy: 4.276 local terms energy: -278.763615 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -58.594 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -69.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -847.418009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.418009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.418009 (E_RNA) where: Base-Base interactions energy: -561.171 where: short stacking energy: -253.368 Base-Backbone interact. energy: -1.177 local terms energy: -285.070110 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -61.540 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -67.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -743.639265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.639265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.639265 (E_RNA) where: Base-Base interactions energy: -510.882 where: short stacking energy: -215.668 Base-Backbone interact. energy: 1.403 local terms energy: -234.160014 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -621.173945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.173945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.173945 (E_RNA) where: Base-Base interactions energy: -392.421 where: short stacking energy: -175.747 Base-Backbone interact. energy: -3.282 local terms energy: -225.470936 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -36.779 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -527.583828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.583828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.583828 (E_RNA) where: Base-Base interactions energy: -310.814 where: short stacking energy: -146.086 Base-Backbone interact. energy: 1.421 local terms energy: -218.191664 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -441.421141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.421141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.421141 (E_RNA) where: Base-Base interactions energy: -228.944 where: short stacking energy: -117.733 Base-Backbone interact. energy: -2.194 local terms energy: -210.283030 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -339.033612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.033612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.033612 (E_RNA) where: Base-Base interactions energy: -176.588 where: short stacking energy: -89.260 Base-Backbone interact. energy: -1.433 local terms energy: -161.012331 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -27.568 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: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1081.413342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.413342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.413342 (E_RNA) where: Base-Base interactions energy: -757.187 where: short stacking energy: -311.675 Base-Backbone interact. energy: -3.038 local terms energy: -321.187941 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -68.642 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -90.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1035.071866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.071866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.071866 (E_RNA) where: Base-Base interactions energy: -707.710 where: short stacking energy: -306.600 Base-Backbone interact. energy: -1.354 local terms energy: -326.007980 where: bonds (distance) C4'-P energy: -60.482 bonds (distance) P-C4' energy: -60.757 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -46.003 tors. eta vs tors. theta energy: -92.899 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: 365 Temperature: 1.000000 Total energy: -1001.207818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.207818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.207818 (E_RNA) where: Base-Base interactions energy: -692.516 where: short stacking energy: -293.339 Base-Backbone interact. energy: -3.996 local terms energy: -304.695943 where: bonds (distance) C4'-P energy: -60.588 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -45.609 tors. eta vs tors. theta energy: -82.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -939.530991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.530991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.530991 (E_RNA) where: Base-Base interactions energy: -639.987 where: short stacking energy: -269.619 Base-Backbone interact. energy: -1.553 local terms energy: -297.990695 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -62.923 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -75.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -852.033677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.033677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.033677 (E_RNA) where: Base-Base interactions energy: -585.204 where: short stacking energy: -231.208 Base-Backbone interact. energy: -0.683 local terms energy: -266.146325 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -64.842 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -55.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -762.248505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.248505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.248505 (E_RNA) where: Base-Base interactions energy: -511.367 where: short stacking energy: -212.364 Base-Backbone interact. energy: -3.127 local terms energy: -247.754325 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -588.346549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.346549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.346549 (E_RNA) where: Base-Base interactions energy: -351.811 where: short stacking energy: -146.817 Base-Backbone interact. energy: -2.044 local terms energy: -234.491658 where: bonds (distance) C4'-P energy: -69.494 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -520.989663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.989663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.989663 (E_RNA) where: Base-Base interactions energy: -298.422 where: short stacking energy: -154.595 Base-Backbone interact. energy: -1.138 local terms energy: -221.429825 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -426.264522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.264522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.264522 (E_RNA) where: Base-Base interactions energy: -244.244 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.850 local terms energy: -181.170490 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -330.152556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.152556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.152556 (E_RNA) where: Base-Base interactions energy: -161.142 where: short stacking energy: -99.315 Base-Backbone interact. energy: 0.014 local terms energy: -169.024800 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -7.587 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: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1086.634637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.634637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.634637 (E_RNA) where: Base-Base interactions energy: -779.324 where: short stacking energy: -310.715 Base-Backbone interact. energy: -2.316 local terms energy: -304.995112 where: bonds (distance) C4'-P energy: -61.033 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -72.992 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -85.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1047.033474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.033474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.033474 (E_RNA) where: Base-Base interactions energy: -718.779 where: short stacking energy: -317.940 Base-Backbone interact. energy: -1.948 local terms energy: -326.306347 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -68.891 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -94.348 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: 366 Temperature: 1.000000 Total energy: -993.475462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.475462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.475462 (E_RNA) where: Base-Base interactions energy: -672.553 where: short stacking energy: -308.360 Base-Backbone interact. energy: -2.231 local terms energy: -318.692099 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -60.900 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -90.063 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -921.679228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.679228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.679228 (E_RNA) where: Base-Base interactions energy: -633.578 where: short stacking energy: -257.872 Base-Backbone interact. energy: -0.849 local terms energy: -287.252786 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -66.119 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -801.759046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.759046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.759046 (E_RNA) where: Base-Base interactions energy: -534.666 where: short stacking energy: -237.350 Base-Backbone interact. energy: -1.959 local terms energy: -265.133630 where: bonds (distance) C4'-P energy: -59.080 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -59.867 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -748.864189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.864189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.864189 (E_RNA) where: Base-Base interactions energy: -499.041 where: short stacking energy: -211.980 Base-Backbone interact. energy: -0.370 local terms energy: -249.452902 where: bonds (distance) C4'-P energy: -60.234 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -569.495626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.495626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495626 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -185.127 Base-Backbone interact. energy: -0.579 local terms energy: -217.416631 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -567.906313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.906313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.906313 (E_RNA) where: Base-Base interactions energy: -348.911 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.825 local terms energy: -218.170081 where: bonds (distance) C4'-P energy: -59.105 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -445.976144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.976144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.976144 (E_RNA) where: Base-Base interactions energy: -240.239 where: short stacking energy: -143.590 Base-Backbone interact. energy: -0.914 local terms energy: -204.822997 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -29.120 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: 366 Temperature: 1.350000 Total energy: -352.137773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.137773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.137773 (E_RNA) where: Base-Base interactions energy: -176.696 where: short stacking energy: -108.400 Base-Backbone interact. energy: 1.211 local terms energy: -176.652863 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1081.446936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.446936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.446936 (E_RNA) where: Base-Base interactions energy: -761.911 where: short stacking energy: -299.399 Base-Backbone interact. energy: -2.936 local terms energy: -316.599158 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -68.119 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -87.499 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: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1058.643102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.643102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.643102 (E_RNA) where: Base-Base interactions energy: -727.475 where: short stacking energy: -327.610 Base-Backbone interact. energy: -1.673 local terms energy: -329.495343 where: bonds (distance) C4'-P energy: -61.310 bonds (distance) P-C4' energy: -60.316 flat angles C4'-P-C4' energy: -68.149 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -94.420 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: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -987.107666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.107666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.107666 (E_RNA) where: Base-Base interactions energy: -678.647 where: short stacking energy: -283.907 Base-Backbone interact. energy: -1.479 local terms energy: -306.982355 where: bonds (distance) C4'-P energy: -60.752 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -69.914 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -82.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -927.260017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.260017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.260017 (E_RNA) where: Base-Base interactions energy: -651.806 where: short stacking energy: -267.883 Base-Backbone interact. energy: -1.634 local terms energy: -273.820019 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -58.844 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -70.993 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: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -808.338289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.338289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.338289 (E_RNA) where: Base-Base interactions energy: -541.057 where: short stacking energy: -234.037 Base-Backbone interact. energy: -0.971 local terms energy: -266.310466 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -59.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -783.411915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.411915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.411915 (E_RNA) where: Base-Base interactions energy: -523.946 where: short stacking energy: -238.892 Base-Backbone interact. energy: -1.655 local terms energy: -257.810850 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -558.314966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.314966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.314966 (E_RNA) where: Base-Base interactions energy: -337.771 where: short stacking energy: -148.281 Base-Backbone interact. energy: -2.155 local terms energy: -218.388178 where: bonds (distance) C4'-P energy: -60.053 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -15.712 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: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -573.591810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.591810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591810 (E_RNA) where: Base-Base interactions energy: -362.323 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.504 local terms energy: -210.764721 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -41.085 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -420.617167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.617167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.617167 (E_RNA) where: Base-Base interactions energy: -242.353 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.872 local terms energy: -177.391217 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -7.879 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: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -336.321649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.321649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.321649 (E_RNA) where: Base-Base interactions energy: -163.312 where: short stacking energy: -95.302 Base-Backbone interact. energy: 1.541 local terms energy: -174.550158 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1069.124334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.124334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.124334 (E_RNA) where: Base-Base interactions energy: -742.239 where: short stacking energy: -290.437 Base-Backbone interact. energy: -3.428 local terms energy: -323.457420 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -63.522 flat angles C4'-P-C4' energy: -66.220 flat angles P-C4'-P energy: -47.357 tors. eta vs tors. theta energy: -83.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1032.693505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.693505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.693505 (E_RNA) where: Base-Base interactions energy: -709.164 where: short stacking energy: -305.932 Base-Backbone interact. energy: -1.710 local terms energy: -321.819591 where: bonds (distance) C4'-P energy: -60.108 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -46.362 tors. eta vs tors. theta energy: -92.339 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: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -940.024662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.024662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.024662 (E_RNA) where: Base-Base interactions energy: -680.972 where: short stacking energy: -276.826 Base-Backbone interact. energy: 2.551 local terms energy: -261.602786 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -60.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -964.862380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.862380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.862380 (E_RNA) where: Base-Base interactions energy: -649.440 where: short stacking energy: -281.154 Base-Backbone interact. energy: -3.376 local terms energy: -312.047350 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -65.085 flat angles C4'-P-C4' energy: -68.118 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -83.543 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: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -815.703818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.703818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.703818 (E_RNA) where: Base-Base interactions energy: -569.888 where: short stacking energy: -259.702 Base-Backbone interact. energy: 1.672 local terms energy: -247.487102 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -60.467 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: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -812.207864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.207864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.207864 (E_RNA) where: Base-Base interactions energy: -552.243 where: short stacking energy: -268.305 Base-Backbone interact. energy: -1.674 local terms energy: -258.291065 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -71.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -597.500590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.500590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.500590 (E_RNA) where: Base-Base interactions energy: -381.057 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.467 local terms energy: -215.977215 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -29.225 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -541.158885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.158885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.158885 (E_RNA) where: Base-Base interactions energy: -331.185 where: short stacking energy: -167.845 Base-Backbone interact. energy: 0.045 local terms energy: -210.018210 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -421.463083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.463083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.463083 (E_RNA) where: Base-Base interactions energy: -235.462 where: short stacking energy: -123.575 Base-Backbone interact. energy: -1.287 local terms energy: -184.714897 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -14.538 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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -307.268456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.268456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.268456 (E_RNA) where: Base-Base interactions energy: -154.601 where: short stacking energy: -98.559 Base-Backbone interact. energy: -3.775 local terms energy: -148.892845 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: 6.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1074.405815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.405815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.405815 (E_RNA) where: Base-Base interactions energy: -757.612 where: short stacking energy: -305.442 Base-Backbone interact. energy: -1.432 local terms energy: -315.361899 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -45.935 tors. eta vs tors. theta energy: -92.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1020.322171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.322171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.322171 (E_RNA) where: Base-Base interactions energy: -690.911 where: short stacking energy: -295.413 Base-Backbone interact. energy: -2.083 local terms energy: -327.328592 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -66.607 flat angles P-C4'-P energy: -52.511 tors. eta vs tors. theta energy: -88.227 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: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -950.002974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.002974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.002974 (E_RNA) where: Base-Base interactions energy: -658.813 where: short stacking energy: -282.780 Base-Backbone interact. energy: -4.294 local terms energy: -286.896379 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -76.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -962.962845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.962845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.962845 (E_RNA) where: Base-Base interactions energy: -665.639 where: short stacking energy: -286.780 Base-Backbone interact. energy: -2.088 local terms energy: -295.235770 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -70.455 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -80.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -825.042398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.042398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.042398 (E_RNA) where: Base-Base interactions energy: -570.800 where: short stacking energy: -233.318 Base-Backbone interact. energy: -2.293 local terms energy: -251.949808 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -57.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -774.900488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.900488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.900488 (E_RNA) where: Base-Base interactions energy: -511.307 where: short stacking energy: -219.267 Base-Backbone interact. energy: -1.876 local terms energy: -261.717744 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -56.328 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: 369 Temperature: 1.200000 Total energy: -611.873042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.873042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.873042 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -168.057 Base-Backbone interact. energy: 0.161 local terms energy: -210.855367 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -540.035030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.035030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.035030 (E_RNA) where: Base-Base interactions energy: -330.560 where: short stacking energy: -158.657 Base-Backbone interact. energy: -1.771 local terms energy: -207.703992 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -442.314169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.314169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.314169 (E_RNA) where: Base-Base interactions energy: -245.275 where: short stacking energy: -126.137 Base-Backbone interact. energy: -0.977 local terms energy: -196.061688 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -323.325938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.325938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.325938 (E_RNA) where: Base-Base interactions energy: -154.960 where: short stacking energy: -82.380 Base-Backbone interact. energy: -1.383 local terms energy: -166.983075 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: 4.426 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: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1072.796675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.796675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.796675 (E_RNA) where: Base-Base interactions energy: -748.464 where: short stacking energy: -314.479 Base-Backbone interact. energy: -2.263 local terms energy: -322.069239 where: bonds (distance) C4'-P energy: -63.769 bonds (distance) P-C4' energy: -64.491 flat angles C4'-P-C4' energy: -71.088 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -86.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1047.734499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.734499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.734499 (E_RNA) where: Base-Base interactions energy: -722.390 where: short stacking energy: -309.127 Base-Backbone interact. energy: -3.308 local terms energy: -322.036363 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -64.369 flat angles P-C4'-P energy: -51.373 tors. eta vs tors. theta energy: -90.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1012.468355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.468355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.468355 (E_RNA) where: Base-Base interactions energy: -714.098 where: short stacking energy: -285.805 Base-Backbone interact. energy: -2.768 local terms energy: -295.601868 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -82.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -924.697458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.697458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.697458 (E_RNA) where: Base-Base interactions energy: -634.229 where: short stacking energy: -245.241 Base-Backbone interact. energy: -1.761 local terms energy: -288.707306 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -62.573 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -45.053 tors. eta vs tors. theta energy: -73.586 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: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -847.299740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.299740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.299740 (E_RNA) where: Base-Base interactions energy: -585.837 where: short stacking energy: -261.022 Base-Backbone interact. energy: 5.315 local terms energy: -266.777419 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -61.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -767.918032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.918032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.918032 (E_RNA) where: Base-Base interactions energy: -533.851 where: short stacking energy: -218.627 Base-Backbone interact. energy: 2.421 local terms energy: -236.488191 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -612.430876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.430876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430876 (E_RNA) where: Base-Base interactions energy: -385.649 where: short stacking energy: -174.799 Base-Backbone interact. energy: -0.148 local terms energy: -226.633526 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -61.356 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -537.163501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.163501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.163501 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -147.254 Base-Backbone interact. energy: -0.947 local terms energy: -218.172044 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -434.294320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.294320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.294320 (E_RNA) where: Base-Base interactions energy: -254.277 where: short stacking energy: -127.999 Base-Backbone interact. energy: -1.281 local terms energy: -178.736721 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -7.507 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: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -344.554219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.554219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.554219 (E_RNA) where: Base-Base interactions energy: -160.417 where: short stacking energy: -96.616 Base-Backbone interact. energy: 1.503 local terms energy: -185.639869 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -14.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1068.829741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.829741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.829741 (E_RNA) where: Base-Base interactions energy: -753.862 where: short stacking energy: -304.366 Base-Backbone interact. energy: -2.639 local terms energy: -312.329198 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -61.060 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -86.108 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: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1044.627664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.627664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.627664 (E_RNA) where: Base-Base interactions energy: -733.866 where: short stacking energy: -321.428 Base-Backbone interact. energy: -2.281 local terms energy: -308.481263 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -61.485 flat angles C4'-P-C4' energy: -65.252 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -88.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1018.445496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.445496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.445496 (E_RNA) where: Base-Base interactions energy: -697.117 where: short stacking energy: -296.640 Base-Backbone interact. energy: -2.137 local terms energy: -319.191931 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -68.480 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -90.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -929.962454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.962454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.962454 (E_RNA) where: Base-Base interactions energy: -636.054 where: short stacking energy: -259.399 Base-Backbone interact. energy: -4.215 local terms energy: -289.693209 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -67.310 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -76.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -852.718188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.718188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.718188 (E_RNA) where: Base-Base interactions energy: -589.291 where: short stacking energy: -261.346 Base-Backbone interact. energy: -0.300 local terms energy: -263.127507 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -47.963 tors. eta vs tors. theta energy: -66.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -817.678158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.678158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.678158 (E_RNA) where: Base-Base interactions energy: -563.021 where: short stacking energy: -226.126 Base-Backbone interact. energy: -0.821 local terms energy: -253.836334 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -55.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -599.917658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.917658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917658 (E_RNA) where: Base-Base interactions energy: -383.330 where: short stacking energy: -171.603 Base-Backbone interact. energy: -1.162 local terms energy: -215.425886 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -36.408 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: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -529.972353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.972353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.972353 (E_RNA) where: Base-Base interactions energy: -300.361 where: short stacking energy: -128.453 Base-Backbone interact. energy: -0.498 local terms energy: -229.113012 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -421.374814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.374814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.374814 (E_RNA) where: Base-Base interactions energy: -237.981 where: short stacking energy: -139.911 Base-Backbone interact. energy: 4.202 local terms energy: -187.596013 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -311.987879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.987879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.987879 (E_RNA) where: Base-Base interactions energy: -137.789 where: short stacking energy: -91.511 Base-Backbone interact. energy: -0.595 local terms energy: -173.604026 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -32.007 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1046.131938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.131938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.131938 (E_RNA) where: Base-Base interactions energy: -728.518 where: short stacking energy: -321.632 Base-Backbone interact. energy: -0.189 local terms energy: -317.425122 where: bonds (distance) C4'-P energy: -64.539 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -71.855 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -85.239 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: 372 Temperature: 0.950000 Total energy: -1036.948583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.948583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.948583 (E_RNA) where: Base-Base interactions energy: -735.544 where: short stacking energy: -309.297 Base-Backbone interact. energy: -1.546 local terms energy: -299.858683 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -85.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -990.403068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.403068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.403068 (E_RNA) where: Base-Base interactions energy: -666.350 where: short stacking energy: -286.868 Base-Backbone interact. energy: -0.007 local terms energy: -324.046210 where: bonds (distance) C4'-P energy: -66.092 bonds (distance) P-C4' energy: -64.122 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -85.851 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -887.203869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.203869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.203869 (E_RNA) where: Base-Base interactions energy: -601.616 where: short stacking energy: -269.478 Base-Backbone interact. energy: -0.895 local terms energy: -284.693389 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -67.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -816.953786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.953786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.953786 (E_RNA) where: Base-Base interactions energy: -563.398 where: short stacking energy: -237.857 Base-Backbone interact. energy: -1.700 local terms energy: -251.855475 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -804.995673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.995673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.995673 (E_RNA) where: Base-Base interactions energy: -527.696 where: short stacking energy: -205.684 Base-Backbone interact. energy: -1.046 local terms energy: -276.253325 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -45.759 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -603.306231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.306231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.306231 (E_RNA) where: Base-Base interactions energy: -376.132 where: short stacking energy: -158.676 Base-Backbone interact. energy: 1.349 local terms energy: -228.523007 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -26.063 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: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -537.992684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.992684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.992684 (E_RNA) where: Base-Base interactions energy: -344.022 where: short stacking energy: -149.092 Base-Backbone interact. energy: 0.467 local terms energy: -194.437910 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -442.149158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.149158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.149158 (E_RNA) where: Base-Base interactions energy: -236.752 where: short stacking energy: -126.040 Base-Backbone interact. energy: -1.598 local terms energy: -203.798594 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -61.728 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -28.660 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -280.489742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.489742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.489742 (E_RNA) where: Base-Base interactions energy: -118.727 where: short stacking energy: -96.879 Base-Backbone interact. energy: 2.038 local terms energy: -163.801054 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.369 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1043.862100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.862100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.862100 (E_RNA) where: Base-Base interactions energy: -711.569 where: short stacking energy: -293.979 Base-Backbone interact. energy: -0.378 local terms energy: -331.915564 where: bonds (distance) C4'-P energy: -67.741 bonds (distance) P-C4' energy: -60.952 flat angles C4'-P-C4' energy: -67.121 flat angles P-C4'-P energy: -47.331 tors. eta vs tors. theta energy: -88.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -996.476648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.476648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.476648 (E_RNA) where: Base-Base interactions energy: -700.503 where: short stacking energy: -290.300 Base-Backbone interact. energy: 0.961 local terms energy: -296.935450 where: bonds (distance) C4'-P energy: -63.366 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -66.663 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -73.786 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: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1040.148934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.148934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.148934 (E_RNA) where: Base-Base interactions energy: -715.003 where: short stacking energy: -305.631 Base-Backbone interact. energy: -0.273 local terms energy: -324.873255 where: bonds (distance) C4'-P energy: -61.045 bonds (distance) P-C4' energy: -71.322 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -88.342 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: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -904.667902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.667902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.667902 (E_RNA) where: Base-Base interactions energy: -630.343 where: short stacking energy: -255.383 Base-Backbone interact. energy: 2.397 local terms energy: -276.721962 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -65.048 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -64.520 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: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -858.549110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.549110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.549110 (E_RNA) where: Base-Base interactions energy: -577.400 where: short stacking energy: -232.323 Base-Backbone interact. energy: -0.807 local terms energy: -280.342331 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -58.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -790.123815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.123815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.123815 (E_RNA) where: Base-Base interactions energy: -552.960 where: short stacking energy: -209.833 Base-Backbone interact. energy: -1.477 local terms energy: -235.686751 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -587.341024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341024 (E_RNA) where: Base-Base interactions energy: -349.467 where: short stacking energy: -177.308 Base-Backbone interact. energy: 1.812 local terms energy: -239.685642 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -60.067 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -43.701 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: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -555.358391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.358391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.358391 (E_RNA) where: Base-Base interactions energy: -335.760 where: short stacking energy: -144.973 Base-Backbone interact. energy: -1.831 local terms energy: -217.766861 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -25.621 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: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -443.468155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.468155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.468155 (E_RNA) where: Base-Base interactions energy: -254.423 where: short stacking energy: -134.322 Base-Backbone interact. energy: 0.059 local terms energy: -189.103954 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -8.976 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: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -260.730115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.730115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.730115 (E_RNA) where: Base-Base interactions energy: -95.898 where: short stacking energy: -81.958 Base-Backbone interact. energy: 0.679 local terms energy: -165.511502 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -25.201 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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1066.212000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.212000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.212000 (E_RNA) where: Base-Base interactions energy: -739.821 where: short stacking energy: -321.638 Base-Backbone interact. energy: -1.705 local terms energy: -324.685545 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -66.959 flat angles C4'-P-C4' energy: -67.356 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -91.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1008.369729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.369729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.369729 (E_RNA) where: Base-Base interactions energy: -688.950 where: short stacking energy: -298.741 Base-Backbone interact. energy: -1.174 local terms energy: -318.246316 where: bonds (distance) C4'-P energy: -67.130 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -64.207 flat angles P-C4'-P energy: -50.816 tors. eta vs tors. theta energy: -85.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1018.396977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.396977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.396977 (E_RNA) where: Base-Base interactions energy: -710.970 where: short stacking energy: -295.648 Base-Backbone interact. energy: -2.066 local terms energy: -305.361260 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -64.146 flat angles C4'-P-C4' energy: -66.506 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -84.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -918.931231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.931231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.931231 (E_RNA) where: Base-Base interactions energy: -642.215 where: short stacking energy: -248.724 Base-Backbone interact. energy: 0.433 local terms energy: -277.148427 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -64.848 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -69.041 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: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -846.472635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.472635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.472635 (E_RNA) where: Base-Base interactions energy: -588.646 where: short stacking energy: -255.259 Base-Backbone interact. energy: 0.864 local terms energy: -258.690550 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -843.832467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.832467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.832467 (E_RNA) where: Base-Base interactions energy: -568.846 where: short stacking energy: -264.060 Base-Backbone interact. energy: -1.977 local terms energy: -273.009917 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -78.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -609.149152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.149152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.149152 (E_RNA) where: Base-Base interactions energy: -373.596 where: short stacking energy: -186.542 Base-Backbone interact. energy: -0.510 local terms energy: -235.042844 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -587.750159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.750159 (E_RNA) where: Base-Base interactions energy: -372.905 where: short stacking energy: -170.330 Base-Backbone interact. energy: -1.602 local terms energy: -213.243463 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -437.917913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.917913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.917913 (E_RNA) where: Base-Base interactions energy: -228.029 where: short stacking energy: -139.384 Base-Backbone interact. energy: 5.302 local terms energy: -215.190829 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -254.762944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.762944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.762944 (E_RNA) where: Base-Base interactions energy: -99.326 where: short stacking energy: -71.534 Base-Backbone interact. energy: -0.243 local terms energy: -155.193291 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: 12.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1033.868947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.868947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.868947 (E_RNA) where: Base-Base interactions energy: -702.663 where: short stacking energy: -301.290 Base-Backbone interact. energy: -1.047 local terms energy: -330.158780 where: bonds (distance) C4'-P energy: -59.818 bonds (distance) P-C4' energy: -63.908 flat angles C4'-P-C4' energy: -71.117 flat angles P-C4'-P energy: -48.633 tors. eta vs tors. theta energy: -86.683 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1008.732840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.732840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.732840 (E_RNA) where: Base-Base interactions energy: -688.964 where: short stacking energy: -278.951 Base-Backbone interact. energy: -2.948 local terms energy: -316.820603 where: bonds (distance) C4'-P energy: -59.193 bonds (distance) P-C4' energy: -64.816 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -82.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1013.773790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.773790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.773790 (E_RNA) where: Base-Base interactions energy: -719.196 where: short stacking energy: -300.408 Base-Backbone interact. energy: -1.774 local terms energy: -292.804085 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -84.490 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: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -884.749592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.749592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.749592 (E_RNA) where: Base-Base interactions energy: -620.616 where: short stacking energy: -256.469 Base-Backbone interact. energy: -0.069 local terms energy: -264.064225 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -61.405 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -832.004616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.004616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.004616 (E_RNA) where: Base-Base interactions energy: -556.750 where: short stacking energy: -240.500 Base-Backbone interact. energy: -0.201 local terms energy: -275.053973 where: bonds (distance) C4'-P energy: -56.250 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -62.142 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -804.345494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.345494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.345494 (E_RNA) where: Base-Base interactions energy: -535.263 where: short stacking energy: -230.011 Base-Backbone interact. energy: -1.512 local terms energy: -267.571389 where: bonds (distance) C4'-P energy: -58.922 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -60.567 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -59.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -576.957166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.957166 (E_RNA) where: Base-Base interactions energy: -363.688 where: short stacking energy: -178.459 Base-Backbone interact. energy: 0.392 local terms energy: -213.660826 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -554.975103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.975103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.975103 (E_RNA) where: Base-Base interactions energy: -339.496 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.486 local terms energy: -214.993086 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -444.627466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.627466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.627466 (E_RNA) where: Base-Base interactions energy: -251.319 where: short stacking energy: -128.633 Base-Backbone interact. energy: -1.583 local terms energy: -191.725170 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -15.583 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: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -252.303236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.303236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.303236 (E_RNA) where: Base-Base interactions energy: -90.407 where: short stacking energy: -65.354 Base-Backbone interact. energy: 4.772 local terms energy: -166.668054 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: 8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1046.254503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.254503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.254503 (E_RNA) where: Base-Base interactions energy: -711.540 where: short stacking energy: -319.590 Base-Backbone interact. energy: -3.240 local terms energy: -331.475424 where: bonds (distance) C4'-P energy: -62.878 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -66.862 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -91.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1009.826817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.826817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.826817 (E_RNA) where: Base-Base interactions energy: -699.843 where: short stacking energy: -290.221 Base-Backbone interact. energy: -4.259 local terms energy: -305.725410 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -84.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1044.997006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.997006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.997006 (E_RNA) where: Base-Base interactions energy: -728.403 where: short stacking energy: -305.519 Base-Backbone interact. energy: -1.581 local terms energy: -315.012936 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -67.522 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -88.533 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -887.315291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.315291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.315291 (E_RNA) where: Base-Base interactions energy: -596.708 where: short stacking energy: -242.839 Base-Backbone interact. energy: -1.520 local terms energy: -289.087709 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -61.437 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -71.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -845.547774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.547774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.547774 (E_RNA) where: Base-Base interactions energy: -586.040 where: short stacking energy: -244.060 Base-Backbone interact. energy: 0.533 local terms energy: -260.040714 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -60.973 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -67.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -808.500440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.500440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.500440 (E_RNA) where: Base-Base interactions energy: -542.364 where: short stacking energy: -219.383 Base-Backbone interact. energy: 2.189 local terms energy: -268.325128 where: bonds (distance) C4'-P energy: -58.853 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -561.675961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.675961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.675961 (E_RNA) where: Base-Base interactions energy: -341.883 where: short stacking energy: -151.108 Base-Backbone interact. energy: 0.685 local terms energy: -220.478091 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -60.858 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -499.255201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.255201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.255201 (E_RNA) where: Base-Base interactions energy: -286.299 where: short stacking energy: -155.647 Base-Backbone interact. energy: 1.685 local terms energy: -214.641731 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -61.145 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -439.831418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.831418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.831418 (E_RNA) where: Base-Base interactions energy: -252.000 where: short stacking energy: -146.442 Base-Backbone interact. energy: -1.721 local terms energy: -186.111158 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -247.862203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.862203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.862203 (E_RNA) where: Base-Base interactions energy: -65.727 where: short stacking energy: -59.796 Base-Backbone interact. energy: -1.329 local terms energy: -180.805626 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: 5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1041.076883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.076883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.076883 (E_RNA) where: Base-Base interactions energy: -719.158 where: short stacking energy: -318.113 Base-Backbone interact. energy: -1.308 local terms energy: -320.610783 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -72.303 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -92.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1053.457475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.457475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.457475 (E_RNA) where: Base-Base interactions energy: -729.114 where: short stacking energy: -310.028 Base-Backbone interact. energy: -4.372 local terms energy: -319.971006 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -66.060 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -98.259 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: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -976.439335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.439335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.439335 (E_RNA) where: Base-Base interactions energy: -683.158 where: short stacking energy: -279.806 Base-Backbone interact. energy: -3.906 local terms energy: -289.375974 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -77.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -908.523161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.523161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.523161 (E_RNA) where: Base-Base interactions energy: -643.431 where: short stacking energy: -281.364 Base-Backbone interact. energy: -1.007 local terms energy: -264.084931 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -73.422 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -815.092836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.092836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.092836 (E_RNA) where: Base-Base interactions energy: -542.871 where: short stacking energy: -236.979 Base-Backbone interact. energy: -3.094 local terms energy: -269.127679 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -66.647 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -57.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -800.967892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.967892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.967892 (E_RNA) where: Base-Base interactions energy: -556.395 where: short stacking energy: -222.816 Base-Backbone interact. energy: 2.247 local terms energy: -246.819667 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -46.334 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -589.378283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.378283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378283 (E_RNA) where: Base-Base interactions energy: -382.575 where: short stacking energy: -183.489 Base-Backbone interact. energy: 0.160 local terms energy: -206.963852 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -548.263298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.263298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.263298 (E_RNA) where: Base-Base interactions energy: -329.053 where: short stacking energy: -161.545 Base-Backbone interact. energy: -1.203 local terms energy: -218.007525 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -32.004 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: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -464.493668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.493668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.493668 (E_RNA) where: Base-Base interactions energy: -271.562 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.620 local terms energy: -192.312360 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -59.404 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -18.900 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: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -249.333641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.333641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.333641 (E_RNA) where: Base-Base interactions energy: -107.657 where: short stacking energy: -76.645 Base-Backbone interact. energy: -1.239 local terms energy: -140.438024 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -18.606 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: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1085.153737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.153737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.153737 (E_RNA) where: Base-Base interactions energy: -752.177 where: short stacking energy: -314.491 Base-Backbone interact. energy: -1.682 local terms energy: -331.294391 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -97.841 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -993.652107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.652107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.652107 (E_RNA) where: Base-Base interactions energy: -688.627 where: short stacking energy: -291.032 Base-Backbone interact. energy: -2.905 local terms energy: -302.119352 where: bonds (distance) C4'-P energy: -60.705 bonds (distance) P-C4' energy: -65.901 flat angles C4'-P-C4' energy: -65.303 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -72.800 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: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -964.530358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.530358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.530358 (E_RNA) where: Base-Base interactions energy: -669.809 where: short stacking energy: -272.368 Base-Backbone interact. energy: -1.820 local terms energy: -292.901459 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -74.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -902.870966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.870966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.870966 (E_RNA) where: Base-Base interactions energy: -640.963 where: short stacking energy: -263.257 Base-Backbone interact. energy: -2.720 local terms energy: -259.187375 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -62.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -816.704020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.704020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.704020 (E_RNA) where: Base-Base interactions energy: -545.257 where: short stacking energy: -243.294 Base-Backbone interact. energy: -2.785 local terms energy: -268.661392 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -56.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -825.068153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.068153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.068153 (E_RNA) where: Base-Base interactions energy: -578.084 where: short stacking energy: -238.040 Base-Backbone interact. energy: -0.382 local terms energy: -246.602709 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -58.981 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: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -594.966547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.966547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.966547 (E_RNA) where: Base-Base interactions energy: -386.950 where: short stacking energy: -177.201 Base-Backbone interact. energy: 0.573 local terms energy: -208.589327 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -508.478170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.478170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.478170 (E_RNA) where: Base-Base interactions energy: -310.366 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.811 local terms energy: -197.300880 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -453.332138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.332138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.332138 (E_RNA) where: Base-Base interactions energy: -251.210 where: short stacking energy: -138.397 Base-Backbone interact. energy: 3.224 local terms energy: -205.346007 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -251.274912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.274912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.274912 (E_RNA) where: Base-Base interactions energy: -91.283 where: short stacking energy: -74.660 Base-Backbone interact. energy: 0.406 local terms energy: -160.397109 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -63.269 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: 15.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1105.166557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.166557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.166557 (E_RNA) where: Base-Base interactions energy: -779.258 where: short stacking energy: -322.032 Base-Backbone interact. energy: -3.541 local terms energy: -322.367653 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -67.040 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -97.958 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1019.523888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.523888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.523888 (E_RNA) where: Base-Base interactions energy: -697.726 where: short stacking energy: -312.682 Base-Backbone interact. energy: -0.981 local terms energy: -320.816334 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -48.256 tors. eta vs tors. theta energy: -91.135 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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -958.523211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.523211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.523211 (E_RNA) where: Base-Base interactions energy: -652.780 where: short stacking energy: -274.840 Base-Backbone interact. energy: -0.247 local terms energy: -305.496043 where: bonds (distance) C4'-P energy: -62.864 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -68.325 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -80.514 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -910.579239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.579239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.579239 (E_RNA) where: Base-Base interactions energy: -624.822 where: short stacking energy: -269.547 Base-Backbone interact. energy: 0.105 local terms energy: -285.861993 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -70.990 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -74.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -823.174632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.174632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.174632 (E_RNA) where: Base-Base interactions energy: -560.062 where: short stacking energy: -241.538 Base-Backbone interact. energy: 1.523 local terms energy: -264.635554 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -63.288 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -827.515794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.515794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.515794 (E_RNA) where: Base-Base interactions energy: -579.516 where: short stacking energy: -236.889 Base-Backbone interact. energy: -1.726 local terms energy: -246.273789 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -57.302 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -576.283161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.283161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.283161 (E_RNA) where: Base-Base interactions energy: -353.155 where: short stacking energy: -179.023 Base-Backbone interact. energy: 2.326 local terms energy: -225.454483 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -524.032096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.032096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.032096 (E_RNA) where: Base-Base interactions energy: -318.302 where: short stacking energy: -140.496 Base-Backbone interact. energy: -1.290 local terms energy: -204.440183 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -18.678 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: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -491.925293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.925293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.925293 (E_RNA) where: Base-Base interactions energy: -286.831 where: short stacking energy: -128.534 Base-Backbone interact. energy: -1.691 local terms energy: -203.403537 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -267.922766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.922766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.922766 (E_RNA) where: Base-Base interactions energy: -91.434 where: short stacking energy: -73.324 Base-Backbone interact. energy: 1.768 local terms energy: -178.256919 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: 8.164 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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1104.291230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.291230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.291230 (E_RNA) where: Base-Base interactions energy: -781.291 where: short stacking energy: -313.975 Base-Backbone interact. energy: -3.433 local terms energy: -319.567133 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -62.193 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -98.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1021.314827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.314827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.314827 (E_RNA) where: Base-Base interactions energy: -691.757 where: short stacking energy: -300.307 Base-Backbone interact. energy: 0.664 local terms energy: -330.221666 where: bonds (distance) C4'-P energy: -66.070 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -86.939 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: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -984.128291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.128291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.128291 (E_RNA) where: Base-Base interactions energy: -690.994 where: short stacking energy: -287.092 Base-Backbone interact. energy: -1.692 local terms energy: -291.442405 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -84.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -915.409518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.409518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.409518 (E_RNA) where: Base-Base interactions energy: -636.736 where: short stacking energy: -273.042 Base-Backbone interact. energy: 1.990 local terms energy: -280.664161 where: bonds (distance) C4'-P energy: -57.087 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -64.419 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -67.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -853.060947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.060947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.060947 (E_RNA) where: Base-Base interactions energy: -578.835 where: short stacking energy: -243.928 Base-Backbone interact. energy: -0.302 local terms energy: -273.924039 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -57.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -815.144086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.144086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.144086 (E_RNA) where: Base-Base interactions energy: -552.587 where: short stacking energy: -247.358 Base-Backbone interact. energy: -1.808 local terms energy: -260.748727 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -62.905 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -64.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -600.715132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.715132 (E_RNA) where: Base-Base interactions energy: -382.409 where: short stacking energy: -189.975 Base-Backbone interact. energy: 3.423 local terms energy: -221.729203 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -34.928 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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -489.660101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.660101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.660101 (E_RNA) where: Base-Base interactions energy: -284.110 where: short stacking energy: -142.336 Base-Backbone interact. energy: -0.538 local terms energy: -205.011149 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -540.485730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.485730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.485730 (E_RNA) where: Base-Base interactions energy: -322.846 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.701 local terms energy: -216.937960 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -29.525 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: 380 Temperature: 1.350000 Total energy: -266.188404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.188404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.188404 (E_RNA) where: Base-Base interactions energy: -102.742 where: short stacking energy: -89.525 Base-Backbone interact. energy: 0.759 local terms energy: -164.205319 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: 3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1105.080024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.080024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.080024 (E_RNA) where: Base-Base interactions energy: -760.413 where: short stacking energy: -322.561 Base-Backbone interact. energy: -4.071 local terms energy: -340.595723 where: bonds (distance) C4'-P energy: -64.803 bonds (distance) P-C4' energy: -64.866 flat angles C4'-P-C4' energy: -70.712 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -94.882 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1038.252179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.252179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.252179 (E_RNA) where: Base-Base interactions energy: -710.915 where: short stacking energy: -304.727 Base-Backbone interact. energy: -2.653 local terms energy: -324.684105 where: bonds (distance) C4'-P energy: -62.416 bonds (distance) P-C4' energy: -61.696 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -88.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -968.465292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.465292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.465292 (E_RNA) where: Base-Base interactions energy: -666.425 where: short stacking energy: -247.035 Base-Backbone interact. energy: -4.027 local terms energy: -298.013808 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -66.839 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -903.844439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.844439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.844439 (E_RNA) where: Base-Base interactions energy: -627.958 where: short stacking energy: -283.569 Base-Backbone interact. energy: 0.238 local terms energy: -276.125020 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -68.904 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -71.252 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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -855.536747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.536747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.536747 (E_RNA) where: Base-Base interactions energy: -570.188 where: short stacking energy: -242.064 Base-Backbone interact. energy: -0.026 local terms energy: -285.322459 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -59.604 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -807.396346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.396346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.396346 (E_RNA) where: Base-Base interactions energy: -549.851 where: short stacking energy: -234.643 Base-Backbone interact. energy: -0.756 local terms energy: -256.789220 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -61.124 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -628.462786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.462786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.462786 (E_RNA) where: Base-Base interactions energy: -392.204 where: short stacking energy: -176.698 Base-Backbone interact. energy: -1.767 local terms energy: -234.492369 where: bonds (distance) C4'-P energy: -61.651 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -565.619919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.619919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.619919 (E_RNA) where: Base-Base interactions energy: -348.182 where: short stacking energy: -154.008 Base-Backbone interact. energy: 0.030 local terms energy: -217.467567 where: bonds (distance) C4'-P energy: -60.878 bonds (distance) P-C4' energy: -58.742 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -17.970 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: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -485.703160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.703160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.703160 (E_RNA) where: Base-Base interactions energy: -285.675 where: short stacking energy: -139.972 Base-Backbone interact. energy: -2.082 local terms energy: -197.946304 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -20.662 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: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -246.610385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.610385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.610385 (E_RNA) where: Base-Base interactions energy: -88.890 where: short stacking energy: -61.172 Base-Backbone interact. energy: -1.435 local terms energy: -156.285240 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: 5.690 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: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1095.727676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.727676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.727676 (E_RNA) where: Base-Base interactions energy: -766.717 where: short stacking energy: -326.346 Base-Backbone interact. energy: -2.395 local terms energy: -326.615301 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -66.694 flat angles P-C4'-P energy: -45.201 tors. eta vs tors. theta energy: -98.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1008.095370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.095370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.095370 (E_RNA) where: Base-Base interactions energy: -680.837 where: short stacking energy: -295.914 Base-Backbone interact. energy: -1.907 local terms energy: -325.351662 where: bonds (distance) C4'-P energy: -61.118 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -65.599 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -87.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -962.060856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.060856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.060856 (E_RNA) where: Base-Base interactions energy: -658.482 where: short stacking energy: -277.915 Base-Backbone interact. energy: 0.268 local terms energy: -303.846462 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -69.217 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -75.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -901.564410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.564410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.564410 (E_RNA) where: Base-Base interactions energy: -633.063 where: short stacking energy: -256.102 Base-Backbone interact. energy: -1.623 local terms energy: -266.878868 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -869.287264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.287264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.287264 (E_RNA) where: Base-Base interactions energy: -605.625 where: short stacking energy: -258.578 Base-Backbone interact. energy: -3.030 local terms energy: -260.632170 where: bonds (distance) C4'-P energy: -53.772 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -63.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -788.792603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.792603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.792603 (E_RNA) where: Base-Base interactions energy: -518.135 where: short stacking energy: -206.333 Base-Backbone interact. energy: -1.463 local terms energy: -269.194649 where: bonds (distance) C4'-P energy: -63.593 bonds (distance) P-C4' energy: -60.611 flat angles C4'-P-C4' energy: -58.800 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -612.581285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.581285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.581285 (E_RNA) where: Base-Base interactions energy: -404.285 where: short stacking energy: -199.114 Base-Backbone interact. energy: 1.479 local terms energy: -209.775529 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -44.341 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: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -560.838140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.838140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.838140 (E_RNA) where: Base-Base interactions energy: -354.926 where: short stacking energy: -151.155 Base-Backbone interact. energy: 2.183 local terms energy: -208.094994 where: bonds (distance) C4'-P energy: -60.575 bonds (distance) P-C4' energy: -60.184 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -487.074832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.074832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.074832 (E_RNA) where: Base-Base interactions energy: -294.492 where: short stacking energy: -148.778 Base-Backbone interact. energy: 3.938 local terms energy: -196.520320 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -254.755721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.755721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.755721 (E_RNA) where: Base-Base interactions energy: -72.385 where: short stacking energy: -62.272 Base-Backbone interact. energy: -0.322 local terms energy: -182.048744 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -64.790 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: 12.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1111.989904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.989904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.989904 (E_RNA) where: Base-Base interactions energy: -770.273 where: short stacking energy: -331.441 Base-Backbone interact. energy: -1.655 local terms energy: -340.061395 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -69.977 flat angles C4'-P-C4' energy: -69.456 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: -93.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1024.551983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.551983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.551983 (E_RNA) where: Base-Base interactions energy: -698.161 where: short stacking energy: -298.214 Base-Backbone interact. energy: -2.523 local terms energy: -323.867855 where: bonds (distance) C4'-P energy: -58.996 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -69.860 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -88.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -982.343900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.343900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.343900 (E_RNA) where: Base-Base interactions energy: -683.009 where: short stacking energy: -283.177 Base-Backbone interact. energy: 3.069 local terms energy: -302.403619 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -83.357 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -918.593434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.593434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.593434 (E_RNA) where: Base-Base interactions energy: -629.730 where: short stacking energy: -269.043 Base-Backbone interact. energy: -1.460 local terms energy: -287.402544 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -62.804 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -72.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -892.424511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.424511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.424511 (E_RNA) where: Base-Base interactions energy: -613.484 where: short stacking energy: -249.285 Base-Backbone interact. energy: -1.513 local terms energy: -277.426962 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -60.991 flat angles C4'-P-C4' energy: -67.039 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -845.702861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.702861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.702861 (E_RNA) where: Base-Base interactions energy: -563.783 where: short stacking energy: -250.237 Base-Backbone interact. energy: -1.943 local terms energy: -279.976551 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -73.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -604.755795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.755795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.755795 (E_RNA) where: Base-Base interactions energy: -378.214 where: short stacking energy: -164.712 Base-Backbone interact. energy: 1.918 local terms energy: -228.459443 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -541.076312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.076312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.076312 (E_RNA) where: Base-Base interactions energy: -327.165 where: short stacking energy: -144.061 Base-Backbone interact. energy: -3.507 local terms energy: -210.404670 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -500.391878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.391878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.391878 (E_RNA) where: Base-Base interactions energy: -314.338 where: short stacking energy: -136.368 Base-Backbone interact. energy: -0.580 local terms energy: -185.473021 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -15.038 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: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -260.717877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.717877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.717877 (E_RNA) where: Base-Base interactions energy: -99.979 where: short stacking energy: -87.073 Base-Backbone interact. energy: -0.186 local terms energy: -160.553269 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: 7.525 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: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1101.018789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.018789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.018789 (E_RNA) where: Base-Base interactions energy: -771.303 where: short stacking energy: -327.029 Base-Backbone interact. energy: -1.277 local terms energy: -328.438739 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -65.065 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -92.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1022.891793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.891793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.891793 (E_RNA) where: Base-Base interactions energy: -700.236 where: short stacking energy: -302.588 Base-Backbone interact. energy: -1.232 local terms energy: -321.423393 where: bonds (distance) C4'-P energy: -61.752 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -84.015 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: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1000.971835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.971835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.971835 (E_RNA) where: Base-Base interactions energy: -700.629 where: short stacking energy: -289.705 Base-Backbone interact. energy: -2.293 local terms energy: -298.049558 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -68.240 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -87.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -904.361046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.361046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.361046 (E_RNA) where: Base-Base interactions energy: -616.784 where: short stacking energy: -271.155 Base-Backbone interact. energy: -1.468 local terms energy: -286.109410 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -843.918087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.918087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.918087 (E_RNA) where: Base-Base interactions energy: -571.905 where: short stacking energy: -245.536 Base-Backbone interact. energy: -2.213 local terms energy: -269.800389 where: bonds (distance) C4'-P energy: -56.418 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -833.224667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.224667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.224667 (E_RNA) where: Base-Base interactions energy: -572.554 where: short stacking energy: -229.438 Base-Backbone interact. energy: -1.208 local terms energy: -259.462466 where: bonds (distance) C4'-P energy: -54.671 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -56.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -609.477789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.477789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.477789 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -181.072 Base-Backbone interact. energy: -0.283 local terms energy: -236.755608 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -570.159714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.159714 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.403 local terms energy: -206.385876 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -479.328996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.328996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.328996 (E_RNA) where: Base-Base interactions energy: -309.439 where: short stacking energy: -154.573 Base-Backbone interact. energy: 4.607 local terms energy: -174.496928 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -267.185476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.185476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.185476 (E_RNA) where: Base-Base interactions energy: -110.063 where: short stacking energy: -63.565 Base-Backbone interact. energy: -0.430 local terms energy: -156.692931 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -20.130 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: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1086.653242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.653242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.653242 (E_RNA) where: Base-Base interactions energy: -760.463 where: short stacking energy: -318.873 Base-Backbone interact. energy: -2.780 local terms energy: -323.410048 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -68.438 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -99.872 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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1005.660499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.660499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.660499 (E_RNA) where: Base-Base interactions energy: -690.724 where: short stacking energy: -300.755 Base-Backbone interact. energy: -3.403 local terms energy: -311.533495 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -64.568 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -90.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1009.229425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.229425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.229425 (E_RNA) where: Base-Base interactions energy: -693.384 where: short stacking energy: -304.519 Base-Backbone interact. energy: -1.507 local terms energy: -314.337871 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -66.165 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -87.709 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -901.974991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.974991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.974991 (E_RNA) where: Base-Base interactions energy: -619.227 where: short stacking energy: -247.407 Base-Backbone interact. energy: -1.769 local terms energy: -280.979586 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -64.702 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: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -827.765568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.765568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.765568 (E_RNA) where: Base-Base interactions energy: -554.212 where: short stacking energy: -226.318 Base-Backbone interact. energy: 3.504 local terms energy: -277.057229 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -60.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -825.836995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.836995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.836995 (E_RNA) where: Base-Base interactions energy: -571.204 where: short stacking energy: -233.523 Base-Backbone interact. energy: -0.835 local terms energy: -253.797439 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -62.930 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -60.662 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: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -640.345453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.345453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.345453 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -192.083 Base-Backbone interact. energy: -0.720 local terms energy: -233.847855 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -565.064880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.064880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.064880 (E_RNA) where: Base-Base interactions energy: -374.829 where: short stacking energy: -164.699 Base-Backbone interact. energy: 0.933 local terms energy: -191.168339 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -437.031105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.031105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.031105 (E_RNA) where: Base-Base interactions energy: -254.778 where: short stacking energy: -124.259 Base-Backbone interact. energy: 0.516 local terms energy: -182.769000 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -236.749428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.749428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.749428 (E_RNA) where: Base-Base interactions energy: -87.381 where: short stacking energy: -63.308 Base-Backbone interact. energy: -1.298 local terms energy: -148.070091 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -30.627 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: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1090.048416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.048416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.048416 (E_RNA) where: Base-Base interactions energy: -764.786 where: short stacking energy: -320.680 Base-Backbone interact. energy: -2.324 local terms energy: -322.938933 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -63.368 flat angles C4'-P-C4' energy: -65.115 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -93.555 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: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1035.075404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.075404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.075404 (E_RNA) where: Base-Base interactions energy: -722.363 where: short stacking energy: -306.526 Base-Backbone interact. energy: -3.291 local terms energy: -309.421189 where: bonds (distance) C4'-P energy: -56.360 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -70.141 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -87.249 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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1011.835072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.835072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.835072 (E_RNA) where: Base-Base interactions energy: -702.674 where: short stacking energy: -308.618 Base-Backbone interact. energy: -2.141 local terms energy: -307.019365 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -63.809 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -87.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -867.944281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.944281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.944281 (E_RNA) where: Base-Base interactions energy: -600.264 where: short stacking energy: -250.421 Base-Backbone interact. energy: -1.260 local terms energy: -266.420301 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -57.756 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -52.001 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: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -860.494239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.494239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.494239 (E_RNA) where: Base-Base interactions energy: -594.501 where: short stacking energy: -254.844 Base-Backbone interact. energy: -0.401 local terms energy: -265.591622 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -71.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -810.168430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.168430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.168430 (E_RNA) where: Base-Base interactions energy: -556.398 where: short stacking energy: -237.645 Base-Backbone interact. energy: -0.737 local terms energy: -253.034248 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -58.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -649.498646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.498646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.498646 (E_RNA) where: Base-Base interactions energy: -423.402 where: short stacking energy: -195.349 Base-Backbone interact. energy: -0.565 local terms energy: -225.531539 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -595.895890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.895890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.895890 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -174.329 Base-Backbone interact. energy: -1.862 local terms energy: -211.893502 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -501.430764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.430764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.430764 (E_RNA) where: Base-Base interactions energy: -314.436 where: short stacking energy: -151.449 Base-Backbone interact. energy: -1.064 local terms energy: -185.930982 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -31.401 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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -260.713811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.713811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.713811 (E_RNA) where: Base-Base interactions energy: -84.145 where: short stacking energy: -81.942 Base-Backbone interact. energy: -0.494 local terms energy: -176.074372 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1101.918405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.918405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.918405 (E_RNA) where: Base-Base interactions energy: -778.869 where: short stacking energy: -322.905 Base-Backbone interact. energy: -3.344 local terms energy: -319.705615 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -68.726 flat angles P-C4'-P energy: -44.500 tors. eta vs tors. theta energy: -92.401 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: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1013.641183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.641183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.641183 (E_RNA) where: Base-Base interactions energy: -706.104 where: short stacking energy: -304.578 Base-Backbone interact. energy: -1.339 local terms energy: -306.198020 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -70.290 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -80.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -979.463478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.463478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.463478 (E_RNA) where: Base-Base interactions energy: -677.078 where: short stacking energy: -296.150 Base-Backbone interact. energy: -3.002 local terms energy: -299.383533 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -84.652 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -883.949907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.949907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.949907 (E_RNA) where: Base-Base interactions energy: -613.854 where: short stacking energy: -275.356 Base-Backbone interact. energy: -1.427 local terms energy: -268.668645 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -66.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -841.751778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.751778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.751778 (E_RNA) where: Base-Base interactions energy: -570.779 where: short stacking energy: -246.941 Base-Backbone interact. energy: -2.256 local terms energy: -268.716398 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -64.618 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -800.894847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.894847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.894847 (E_RNA) where: Base-Base interactions energy: -524.969 where: short stacking energy: -221.548 Base-Backbone interact. energy: -1.696 local terms energy: -274.229746 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -654.004402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.004402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.004402 (E_RNA) where: Base-Base interactions energy: -413.662 where: short stacking energy: -200.773 Base-Backbone interact. energy: -1.185 local terms energy: -239.157527 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -47.042 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: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -577.903743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.903743 (E_RNA) where: Base-Base interactions energy: -356.425 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.534 local terms energy: -220.945421 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -38.051 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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -498.081426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.081426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.081426 (E_RNA) where: Base-Base interactions energy: -291.337 where: short stacking energy: -154.136 Base-Backbone interact. energy: -1.279 local terms energy: -205.465197 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -250.125499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.125499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.125499 (E_RNA) where: Base-Base interactions energy: -101.713 where: short stacking energy: -57.287 Base-Backbone interact. energy: -1.007 local terms energy: -147.405035 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -18.291 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: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1108.732726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.732726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.732726 (E_RNA) where: Base-Base interactions energy: -786.062 where: short stacking energy: -334.313 Base-Backbone interact. energy: -4.011 local terms energy: -318.659591 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -67.806 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -85.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1006.088705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.088705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.088705 (E_RNA) where: Base-Base interactions energy: -681.636 where: short stacking energy: -305.392 Base-Backbone interact. energy: -0.674 local terms energy: -323.778484 where: bonds (distance) C4'-P energy: -58.916 bonds (distance) P-C4' energy: -62.382 flat angles C4'-P-C4' energy: -71.729 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -89.502 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: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -992.835755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.835755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.835755 (E_RNA) where: Base-Base interactions energy: -693.784 where: short stacking energy: -279.746 Base-Backbone interact. energy: -2.587 local terms energy: -296.464298 where: bonds (distance) C4'-P energy: -58.102 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -87.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -870.118046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.118046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.118046 (E_RNA) where: Base-Base interactions energy: -591.726 where: short stacking energy: -248.998 Base-Backbone interact. energy: -0.263 local terms energy: -278.129230 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -859.750311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.750311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.750311 (E_RNA) where: Base-Base interactions energy: -600.154 where: short stacking energy: -243.459 Base-Backbone interact. energy: -0.713 local terms energy: -258.883236 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -67.051 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -749.347786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.347786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.347786 (E_RNA) where: Base-Base interactions energy: -513.442 where: short stacking energy: -218.714 Base-Backbone interact. energy: -0.980 local terms energy: -234.925106 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -38.300 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: 388 Temperature: 1.200000 Total energy: -596.782643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.782643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782643 (E_RNA) where: Base-Base interactions energy: -389.148 where: short stacking energy: -172.046 Base-Backbone interact. energy: 2.833 local terms energy: -210.467062 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -621.724971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.724971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.724971 (E_RNA) where: Base-Base interactions energy: -395.620 where: short stacking energy: -174.370 Base-Backbone interact. energy: 0.241 local terms energy: -226.345899 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -437.939174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.939174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.939174 (E_RNA) where: Base-Base interactions energy: -244.972 where: short stacking energy: -108.481 Base-Backbone interact. energy: 1.229 local terms energy: -194.196557 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -297.179263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.179263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.179263 (E_RNA) where: Base-Base interactions energy: -139.202 where: short stacking energy: -94.634 Base-Backbone interact. energy: 0.215 local terms energy: -158.192059 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1103.619108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.619108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.619108 (E_RNA) where: Base-Base interactions energy: -779.931 where: short stacking energy: -322.987 Base-Backbone interact. energy: -0.952 local terms energy: -322.736091 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -66.967 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -92.229 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: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1031.584049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.584049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.584049 (E_RNA) where: Base-Base interactions energy: -714.295 where: short stacking energy: -298.099 Base-Backbone interact. energy: -3.237 local terms energy: -314.051812 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -70.419 flat angles P-C4'-P energy: -50.536 tors. eta vs tors. theta energy: -84.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -987.287867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.287867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.287867 (E_RNA) where: Base-Base interactions energy: -686.871 where: short stacking energy: -285.963 Base-Backbone interact. energy: -2.916 local terms energy: -297.501309 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -80.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -872.284793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.284793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.284793 (E_RNA) where: Base-Base interactions energy: -605.408 where: short stacking energy: -256.823 Base-Backbone interact. energy: -0.979 local terms energy: -265.898120 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -66.717 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -62.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -874.369854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.369854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.369854 (E_RNA) where: Base-Base interactions energy: -596.607 where: short stacking energy: -259.750 Base-Backbone interact. energy: 9.493 local terms energy: -287.255771 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -68.397 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -68.167 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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -767.633289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.633289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.633289 (E_RNA) where: Base-Base interactions energy: -505.238 where: short stacking energy: -224.181 Base-Backbone interact. energy: -2.475 local terms energy: -259.919859 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -56.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -642.756492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.756492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.756492 (E_RNA) where: Base-Base interactions energy: -411.941 where: short stacking energy: -179.467 Base-Backbone interact. energy: -0.859 local terms energy: -229.956256 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -59.611 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -39.325 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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -621.410429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.410429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.410429 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -185.867 Base-Backbone interact. energy: -0.334 local terms energy: -225.969218 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -34.985 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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -502.391089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.391089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.391089 (E_RNA) where: Base-Base interactions energy: -305.936 where: short stacking energy: -167.182 Base-Backbone interact. energy: 0.012 local terms energy: -196.467591 where: bonds (distance) C4'-P energy: -61.171 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -29.093 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: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -265.497289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.497289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.497289 (E_RNA) where: Base-Base interactions energy: -91.554 where: short stacking energy: -81.144 Base-Backbone interact. energy: -0.443 local terms energy: -173.500169 where: bonds (distance) C4'-P energy: -57.650 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -16.179 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: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1098.990263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.990263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.990263 (E_RNA) where: Base-Base interactions energy: -767.709 where: short stacking energy: -310.941 Base-Backbone interact. energy: 0.644 local terms energy: -331.925690 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -62.679 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -51.324 tors. eta vs tors. theta energy: -92.070 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1033.433152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.433152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.433152 (E_RNA) where: Base-Base interactions energy: -733.271 where: short stacking energy: -317.033 Base-Backbone interact. energy: -0.040 local terms energy: -300.122264 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -83.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -998.009963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.009963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.009963 (E_RNA) where: Base-Base interactions energy: -668.846 where: short stacking energy: -279.960 Base-Backbone interact. energy: -1.311 local terms energy: -327.852713 where: bonds (distance) C4'-P energy: -64.126 bonds (distance) P-C4' energy: -63.740 flat angles C4'-P-C4' energy: -72.636 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -81.999 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: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -910.990386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.990386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.990386 (E_RNA) where: Base-Base interactions energy: -620.868 where: short stacking energy: -264.838 Base-Backbone interact. energy: -1.729 local terms energy: -288.393216 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -70.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -824.984745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.984745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.984745 (E_RNA) where: Base-Base interactions energy: -565.212 where: short stacking energy: -247.146 Base-Backbone interact. energy: 0.624 local terms energy: -260.396516 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -800.902537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.902537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.902537 (E_RNA) where: Base-Base interactions energy: -515.603 where: short stacking energy: -232.399 Base-Backbone interact. energy: -1.160 local terms energy: -284.139527 where: bonds (distance) C4'-P energy: -58.805 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -647.986044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.986044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.986044 (E_RNA) where: Base-Base interactions energy: -409.499 where: short stacking energy: -195.633 Base-Backbone interact. energy: 0.801 local terms energy: -239.288505 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -604.492131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.492131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.492131 (E_RNA) where: Base-Base interactions energy: -375.381 where: short stacking energy: -159.712 Base-Backbone interact. energy: -2.287 local terms energy: -226.824094 where: bonds (distance) C4'-P energy: -56.724 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -24.064 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -478.697767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.697767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.697767 (E_RNA) where: Base-Base interactions energy: -288.401 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.310 local terms energy: -189.986513 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -18.297 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: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -237.314563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.314563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.314563 (E_RNA) where: Base-Base interactions energy: -92.995 where: short stacking energy: -72.845 Base-Backbone interact. energy: -0.733 local terms energy: -143.586719 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: 15.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1097.046780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.046780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.046780 (E_RNA) where: Base-Base interactions energy: -764.860 where: short stacking energy: -316.530 Base-Backbone interact. energy: -0.367 local terms energy: -331.819938 where: bonds (distance) C4'-P energy: -60.149 bonds (distance) P-C4' energy: -62.522 flat angles C4'-P-C4' energy: -74.002 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -90.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1011.285568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.285568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.285568 (E_RNA) where: Base-Base interactions energy: -703.737 where: short stacking energy: -293.130 Base-Backbone interact. energy: -0.717 local terms energy: -306.831593 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -62.106 flat angles C4'-P-C4' energy: -70.058 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -86.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1023.681503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.681503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.681503 (E_RNA) where: Base-Base interactions energy: -713.176 where: short stacking energy: -291.848 Base-Backbone interact. energy: -2.545 local terms energy: -307.960361 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -62.240 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -85.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -889.643291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.643291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.643291 (E_RNA) where: Base-Base interactions energy: -606.293 where: short stacking energy: -245.056 Base-Backbone interact. energy: -2.160 local terms energy: -281.191105 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -67.748 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -72.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -851.457643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.457643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.457643 (E_RNA) where: Base-Base interactions energy: -563.598 where: short stacking energy: -245.891 Base-Backbone interact. energy: 0.901 local terms energy: -288.760612 where: bonds (distance) C4'-P energy: -65.788 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -62.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -779.552004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.552004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.552004 (E_RNA) where: Base-Base interactions energy: -521.205 where: short stacking energy: -231.851 Base-Backbone interact. energy: -0.794 local terms energy: -257.553528 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -58.316 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: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -648.398151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.398151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.398151 (E_RNA) where: Base-Base interactions energy: -428.816 where: short stacking energy: -193.011 Base-Backbone interact. energy: 0.501 local terms energy: -220.083310 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -630.088072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.088072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.088072 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.487 local terms energy: -228.744196 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -454.039757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.039757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.039757 (E_RNA) where: Base-Base interactions energy: -287.044 where: short stacking energy: -126.554 Base-Backbone interact. energy: -0.901 local terms energy: -166.094916 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -256.622359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.622359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.622359 (E_RNA) where: Base-Base interactions energy: -76.105 where: short stacking energy: -70.652 Base-Backbone interact. energy: -1.186 local terms energy: -179.330923 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -34.180 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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1085.628459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.628459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.628459 (E_RNA) where: Base-Base interactions energy: -764.090 where: short stacking energy: -322.453 Base-Backbone interact. energy: -0.854 local terms energy: -320.684658 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -66.297 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -88.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1033.349807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.349807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.349807 (E_RNA) where: Base-Base interactions energy: -724.918 where: short stacking energy: -319.930 Base-Backbone interact. energy: -2.162 local terms energy: -306.270254 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -66.657 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -89.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1023.528530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.528530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.528530 (E_RNA) where: Base-Base interactions energy: -713.361 where: short stacking energy: -316.559 Base-Backbone interact. energy: -1.081 local terms energy: -309.085934 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -67.068 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -90.850 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -900.189235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.189235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.189235 (E_RNA) where: Base-Base interactions energy: -618.468 where: short stacking energy: -257.212 Base-Backbone interact. energy: -1.412 local terms energy: -280.309414 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -74.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -837.345425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.345425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.345425 (E_RNA) where: Base-Base interactions energy: -588.843 where: short stacking energy: -230.952 Base-Backbone interact. energy: -1.267 local terms energy: -247.235053 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -747.997969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.997969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.997969 (E_RNA) where: Base-Base interactions energy: -492.367 where: short stacking energy: -216.428 Base-Backbone interact. energy: -2.467 local terms energy: -253.163874 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -63.417 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -654.657747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.657747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.657747 (E_RNA) where: Base-Base interactions energy: -420.423 where: short stacking energy: -184.685 Base-Backbone interact. energy: -0.443 local terms energy: -233.791152 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -63.764 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -585.555151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.555151 (E_RNA) where: Base-Base interactions energy: -354.306 where: short stacking energy: -173.161 Base-Backbone interact. energy: -1.964 local terms energy: -229.285330 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -62.741 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -486.585067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.585067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.585067 (E_RNA) where: Base-Base interactions energy: -304.116 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.845 local terms energy: -181.624014 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -15.246 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: 392 Temperature: 1.350000 Total energy: -338.424860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.424860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.424860 (E_RNA) where: Base-Base interactions energy: -158.865 where: short stacking energy: -91.630 Base-Backbone interact. energy: 0.444 local terms energy: -180.003755 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: 7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1114.324783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.324783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.324783 (E_RNA) where: Base-Base interactions energy: -789.015 where: short stacking energy: -329.496 Base-Backbone interact. energy: -2.455 local terms energy: -322.855105 where: bonds (distance) C4'-P energy: -58.772 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -89.953 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: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1022.100065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.100065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.100065 (E_RNA) where: Base-Base interactions energy: -701.314 where: short stacking energy: -305.209 Base-Backbone interact. energy: -2.576 local terms energy: -318.210091 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -61.444 flat angles C4'-P-C4' energy: -65.145 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -86.961 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: 393 Temperature: 1.000000 Total energy: -1003.446445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.446445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.446445 (E_RNA) where: Base-Base interactions energy: -694.101 where: short stacking energy: -287.185 Base-Backbone interact. energy: -2.298 local terms energy: -307.047496 where: bonds (distance) C4'-P energy: -67.457 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -83.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -920.919814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.919814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.919814 (E_RNA) where: Base-Base interactions energy: -636.235 where: short stacking energy: -265.818 Base-Backbone interact. energy: -2.748 local terms energy: -281.936905 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -76.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -831.571236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.571236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.571236 (E_RNA) where: Base-Base interactions energy: -549.573 where: short stacking energy: -224.670 Base-Backbone interact. energy: -3.972 local terms energy: -278.026225 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -61.774 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: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -766.669193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.669193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.669193 (E_RNA) where: Base-Base interactions energy: -528.120 where: short stacking energy: -224.038 Base-Backbone interact. energy: -2.136 local terms energy: -236.413305 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -666.725067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.725067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.725067 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -201.399 Base-Backbone interact. energy: -0.836 local terms energy: -233.666728 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -586.566433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.566433 (E_RNA) where: Base-Base interactions energy: -363.945 where: short stacking energy: -167.711 Base-Backbone interact. energy: 5.130 local terms energy: -227.751447 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -30.141 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: 393 Temperature: 1.300000 Total energy: -494.205599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.205599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.205599 (E_RNA) where: Base-Base interactions energy: -290.459 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.820 local terms energy: -202.926798 where: bonds (distance) C4'-P energy: -59.537 bonds (distance) P-C4' energy: -59.608 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -18.780 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -328.996067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.996067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.996067 (E_RNA) where: Base-Base interactions energy: -156.256 where: short stacking energy: -94.926 Base-Backbone interact. energy: -0.640 local terms energy: -172.099465 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -6.012 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: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1107.959025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.959025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.959025 (E_RNA) where: Base-Base interactions energy: -778.157 where: short stacking energy: -314.434 Base-Backbone interact. energy: -3.170 local terms energy: -326.631876 where: bonds (distance) C4'-P energy: -62.763 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -65.424 flat angles P-C4'-P energy: -54.638 tors. eta vs tors. theta energy: -85.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1046.188764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.188764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.188764 (E_RNA) where: Base-Base interactions energy: -717.782 where: short stacking energy: -288.862 Base-Backbone interact. energy: -0.222 local terms energy: -328.184473 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -69.076 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -82.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -969.730507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.730507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.730507 (E_RNA) where: Base-Base interactions energy: -663.226 where: short stacking energy: -294.614 Base-Backbone interact. energy: -1.598 local terms energy: -304.906398 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -63.236 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -87.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -879.010744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.010744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.010744 (E_RNA) where: Base-Base interactions energy: -614.247 where: short stacking energy: -246.500 Base-Backbone interact. energy: -2.618 local terms energy: -262.145916 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -68.034 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -835.464513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.464513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.464513 (E_RNA) where: Base-Base interactions energy: -558.375 where: short stacking energy: -238.281 Base-Backbone interact. energy: -1.408 local terms energy: -275.681355 where: bonds (distance) C4'-P energy: -65.497 bonds (distance) P-C4' energy: -61.378 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -743.770358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.770358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.770358 (E_RNA) where: Base-Base interactions energy: -507.678 where: short stacking energy: -201.308 Base-Backbone interact. energy: -0.984 local terms energy: -235.107924 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -659.391273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.391273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.391273 (E_RNA) where: Base-Base interactions energy: -445.697 where: short stacking energy: -183.977 Base-Backbone interact. energy: -2.414 local terms energy: -211.280322 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -38.452 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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -548.525073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.525073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.525073 (E_RNA) where: Base-Base interactions energy: -329.462 where: short stacking energy: -148.662 Base-Backbone interact. energy: -1.092 local terms energy: -217.971379 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -479.383826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.383826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.383826 (E_RNA) where: Base-Base interactions energy: -288.459 where: short stacking energy: -149.432 Base-Backbone interact. energy: -1.605 local terms energy: -189.320322 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -13.123 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: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -328.007239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.007239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.007239 (E_RNA) where: Base-Base interactions energy: -148.845 where: short stacking energy: -79.915 Base-Backbone interact. energy: -0.170 local terms energy: -178.991999 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -58.035 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: 6.053 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: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1105.208506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.208506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.208506 (E_RNA) where: Base-Base interactions energy: -780.508 where: short stacking energy: -335.685 Base-Backbone interact. energy: -0.718 local terms energy: -323.983211 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -63.559 flat angles C4'-P-C4' energy: -66.463 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -86.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1030.788320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.788320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.788320 (E_RNA) where: Base-Base interactions energy: -706.679 where: short stacking energy: -296.578 Base-Backbone interact. energy: 5.028 local terms energy: -329.137582 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -70.845 flat angles P-C4'-P energy: -51.669 tors. eta vs tors. theta energy: -84.067 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: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -967.901813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.901813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.901813 (E_RNA) where: Base-Base interactions energy: -675.114 where: short stacking energy: -275.607 Base-Backbone interact. energy: -1.830 local terms energy: -290.957878 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -875.403266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.403266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.403266 (E_RNA) where: Base-Base interactions energy: -592.109 where: short stacking energy: -265.134 Base-Backbone interact. energy: -2.563 local terms energy: -280.730977 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -73.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -823.649361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.649361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.649361 (E_RNA) where: Base-Base interactions energy: -556.091 where: short stacking energy: -242.991 Base-Backbone interact. energy: -1.676 local terms energy: -265.882478 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -60.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -761.084644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.084644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.084644 (E_RNA) where: Base-Base interactions energy: -522.746 where: short stacking energy: -228.582 Base-Backbone interact. energy: 4.255 local terms energy: -242.593186 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -51.779 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -663.537794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.537794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.537794 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -185.676 Base-Backbone interact. energy: 3.188 local terms energy: -227.557695 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -556.620237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.620237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.620237 (E_RNA) where: Base-Base interactions energy: -329.936 where: short stacking energy: -151.381 Base-Backbone interact. energy: 0.261 local terms energy: -226.945072 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -482.815086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.815086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.815086 (E_RNA) where: Base-Base interactions energy: -292.679 where: short stacking energy: -147.298 Base-Backbone interact. energy: -1.406 local terms energy: -188.729809 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -23.014 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: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -316.751242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.751242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.751242 (E_RNA) where: Base-Base interactions energy: -140.448 where: short stacking energy: -93.228 Base-Backbone interact. energy: 2.151 local terms energy: -178.454346 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1047.439288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.439288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.439288 (E_RNA) where: Base-Base interactions energy: -731.414 where: short stacking energy: -321.002 Base-Backbone interact. energy: 5.155 local terms energy: -321.179958 where: bonds (distance) C4'-P energy: -62.534 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -66.713 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -84.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1085.317570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.317570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.317570 (E_RNA) where: Base-Base interactions energy: -758.978 where: short stacking energy: -313.538 Base-Backbone interact. energy: -1.505 local terms energy: -324.834545 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -70.991 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -88.492 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: 396 Temperature: 1.000000 Total energy: -995.680877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.680877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.680877 (E_RNA) where: Base-Base interactions energy: -691.436 where: short stacking energy: -280.434 Base-Backbone interact. energy: -0.995 local terms energy: -303.250222 where: bonds (distance) C4'-P energy: -61.987 bonds (distance) P-C4' energy: -62.838 flat angles C4'-P-C4' energy: -64.945 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -83.660 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -871.785908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.785908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.785908 (E_RNA) where: Base-Base interactions energy: -578.130 where: short stacking energy: -257.823 Base-Backbone interact. energy: -2.006 local terms energy: -291.650172 where: bonds (distance) C4'-P energy: -65.550 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -67.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -820.643648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.643648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.643648 (E_RNA) where: Base-Base interactions energy: -552.022 where: short stacking energy: -247.559 Base-Backbone interact. energy: -0.065 local terms energy: -268.556490 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -62.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -780.449180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.449180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.449180 (E_RNA) where: Base-Base interactions energy: -546.903 where: short stacking energy: -231.661 Base-Backbone interact. energy: -0.073 local terms energy: -233.473363 where: bonds (distance) C4'-P energy: -52.239 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -679.031449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.031449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.031449 (E_RNA) where: Base-Base interactions energy: -442.182 where: short stacking energy: -200.332 Base-Backbone interact. energy: -1.084 local terms energy: -235.765229 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -522.582737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.582737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.582737 (E_RNA) where: Base-Base interactions energy: -315.643 where: short stacking energy: -137.186 Base-Backbone interact. energy: -0.037 local terms energy: -206.902657 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -488.003561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.003561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.003561 (E_RNA) where: Base-Base interactions energy: -280.284 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.181 local terms energy: -207.537863 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -289.424521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.424521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.424521 (E_RNA) where: Base-Base interactions energy: -125.983 where: short stacking energy: -84.912 Base-Backbone interact. energy: -0.945 local terms energy: -162.496156 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1057.046979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.046979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.046979 (E_RNA) where: Base-Base interactions energy: -732.673 where: short stacking energy: -299.853 Base-Backbone interact. energy: -2.014 local terms energy: -322.360387 where: bonds (distance) C4'-P energy: -62.753 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -70.176 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -84.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1087.569821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.569821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.569821 (E_RNA) where: Base-Base interactions energy: -767.767 where: short stacking energy: -308.590 Base-Backbone interact. energy: -1.389 local terms energy: -318.413608 where: bonds (distance) C4'-P energy: -59.517 bonds (distance) P-C4' energy: -63.547 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -96.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1013.867776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.867776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.867776 (E_RNA) where: Base-Base interactions energy: -706.277 where: short stacking energy: -304.274 Base-Backbone interact. energy: 2.435 local terms energy: -310.025877 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -59.436 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -88.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -891.672824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.672824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.672824 (E_RNA) where: Base-Base interactions energy: -619.981 where: short stacking energy: -247.334 Base-Backbone interact. energy: -2.108 local terms energy: -269.583559 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -62.450 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -63.208 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -816.142106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.142106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.142106 (E_RNA) where: Base-Base interactions energy: -547.868 where: short stacking energy: -247.242 Base-Backbone interact. energy: 0.017 local terms energy: -268.291207 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -770.988621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.988621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.988621 (E_RNA) where: Base-Base interactions energy: -509.337 where: short stacking energy: -215.681 Base-Backbone interact. energy: -1.438 local terms energy: -260.213371 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -62.018 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -688.174277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.174277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.174277 (E_RNA) where: Base-Base interactions energy: -451.901 where: short stacking energy: -214.121 Base-Backbone interact. energy: 0.285 local terms energy: -236.558605 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -44.511 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -482.168687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.168687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.168687 (E_RNA) where: Base-Base interactions energy: -272.073 where: short stacking energy: -135.789 Base-Backbone interact. energy: -0.593 local terms energy: -209.503151 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -466.629789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.629789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.629789 (E_RNA) where: Base-Base interactions energy: -275.321 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.260 local terms energy: -191.048150 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -245.737600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.737600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.737600 (E_RNA) where: Base-Base interactions energy: -96.478 where: short stacking energy: -69.397 Base-Backbone interact. energy: 0.728 local terms energy: -149.987470 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: 4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1116.384835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.384835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.384835 (E_RNA) where: Base-Base interactions energy: -791.337 where: short stacking energy: -324.827 Base-Backbone interact. energy: -2.345 local terms energy: -322.702790 where: bonds (distance) C4'-P energy: -64.520 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -62.350 flat angles P-C4'-P energy: -47.392 tors. eta vs tors. theta energy: -93.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1040.472461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.472461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.472461 (E_RNA) where: Base-Base interactions energy: -719.153 where: short stacking energy: -304.150 Base-Backbone interact. energy: -1.980 local terms energy: -319.339935 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -53.951 tors. eta vs tors. theta energy: -81.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1002.253914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.253914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.253914 (E_RNA) where: Base-Base interactions energy: -703.278 where: short stacking energy: -299.302 Base-Backbone interact. energy: -1.339 local terms energy: -297.637588 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -60.516 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -90.161 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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -885.093473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.093473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.093473 (E_RNA) where: Base-Base interactions energy: -602.308 where: short stacking energy: -250.676 Base-Backbone interact. energy: -1.593 local terms energy: -281.192903 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -71.735 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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -811.853846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.853846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.853846 (E_RNA) where: Base-Base interactions energy: -542.903 where: short stacking energy: -230.121 Base-Backbone interact. energy: -2.875 local terms energy: -266.076502 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -62.152 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -780.910290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.910290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.910290 (E_RNA) where: Base-Base interactions energy: -506.011 where: short stacking energy: -235.691 Base-Backbone interact. energy: -2.092 local terms energy: -272.807391 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -66.230 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -61.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -669.389832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.389832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.389832 (E_RNA) where: Base-Base interactions energy: -443.997 where: short stacking energy: -185.704 Base-Backbone interact. energy: -1.524 local terms energy: -223.868453 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -522.780515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.780515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.780515 (E_RNA) where: Base-Base interactions energy: -326.156 where: short stacking energy: -147.795 Base-Backbone interact. energy: 2.890 local terms energy: -199.514524 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -30.037 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: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -468.153896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.153896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.153896 (E_RNA) where: Base-Base interactions energy: -253.189 where: short stacking energy: -129.215 Base-Backbone interact. energy: -1.136 local terms energy: -213.829235 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -29.281 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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -261.331415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.331415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.331415 (E_RNA) where: Base-Base interactions energy: -84.859 where: short stacking energy: -75.816 Base-Backbone interact. energy: -1.273 local terms energy: -175.199817 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: 7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1119.232976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.232976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.232976 (E_RNA) where: Base-Base interactions energy: -769.975 where: short stacking energy: -328.688 Base-Backbone interact. energy: -3.447 local terms energy: -345.810982 where: bonds (distance) C4'-P energy: -68.462 bonds (distance) P-C4' energy: -63.697 flat angles C4'-P-C4' energy: -68.863 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -97.638 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: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1021.263030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.263030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.263030 (E_RNA) where: Base-Base interactions energy: -705.541 where: short stacking energy: -296.854 Base-Backbone interact. energy: -4.272 local terms energy: -311.450116 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -70.091 flat angles P-C4'-P energy: -48.413 tors. eta vs tors. theta energy: -85.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -981.118687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.118687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.118687 (E_RNA) where: Base-Base interactions energy: -689.973 where: short stacking energy: -311.059 Base-Backbone interact. energy: -2.320 local terms energy: -288.825901 where: bonds (distance) C4'-P energy: -63.350 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -87.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -916.498932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.498932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.498932 (E_RNA) where: Base-Base interactions energy: -619.546 where: short stacking energy: -275.347 Base-Backbone interact. energy: -2.884 local terms energy: -294.068934 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -63.083 flat angles C4'-P-C4' energy: -64.410 flat angles P-C4'-P energy: -49.567 tors. eta vs tors. theta energy: -69.089 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: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -832.563811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.563811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.563811 (E_RNA) where: Base-Base interactions energy: -545.988 where: short stacking energy: -233.867 Base-Backbone interact. energy: -0.692 local terms energy: -285.883071 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -748.213067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.213067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.213067 (E_RNA) where: Base-Base interactions energy: -498.168 where: short stacking energy: -213.502 Base-Backbone interact. energy: -1.494 local terms energy: -248.550989 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -52.161 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: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -641.912799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.912799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.912799 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -175.080 Base-Backbone interact. energy: -1.001 local terms energy: -226.101580 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -579.493641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.493641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493641 (E_RNA) where: Base-Base interactions energy: -372.589 where: short stacking energy: -171.493 Base-Backbone interact. energy: 1.729 local terms energy: -208.634194 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -466.568558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.568558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.568558 (E_RNA) where: Base-Base interactions energy: -286.710 where: short stacking energy: -133.456 Base-Backbone interact. energy: 0.173 local terms energy: -180.031235 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -38.538 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: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -258.193482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.193482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.193482 (E_RNA) where: Base-Base interactions energy: -113.062 where: short stacking energy: -62.722 Base-Backbone interact. energy: -1.992 local terms energy: -143.140182 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -22.728 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1103.518949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.518949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.518949 (E_RNA) where: Base-Base interactions energy: -764.890 where: short stacking energy: -322.256 Base-Backbone interact. energy: -2.063 local terms energy: -336.565906 where: bonds (distance) C4'-P energy: -62.762 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -78.426 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -87.118 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: 400 Temperature: 0.950000 Total energy: -1028.186673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.186673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.186673 (E_RNA) where: Base-Base interactions energy: -716.567 where: short stacking energy: -307.133 Base-Backbone interact. energy: -2.203 local terms energy: -309.416896 where: bonds (distance) C4'-P energy: -56.750 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -51.217 tors. eta vs tors. theta energy: -84.659 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: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -981.582643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.582643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.582643 (E_RNA) where: Base-Base interactions energy: -681.964 where: short stacking energy: -302.425 Base-Backbone interact. energy: 1.252 local terms energy: -300.870782 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -83.158 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: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -900.119297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.119297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.119297 (E_RNA) where: Base-Base interactions energy: -622.437 where: short stacking energy: -265.782 Base-Backbone interact. energy: -1.265 local terms energy: -276.417740 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -62.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -857.269828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.269828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.269828 (E_RNA) where: Base-Base interactions energy: -578.375 where: short stacking energy: -252.367 Base-Backbone interact. energy: -1.294 local terms energy: -277.600767 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -62.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -716.895557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.895557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.895557 (E_RNA) where: Base-Base interactions energy: -466.793 where: short stacking energy: -190.224 Base-Backbone interact. energy: 0.422 local terms energy: -250.525317 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -40.333 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: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -646.749581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.749581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.749581 (E_RNA) where: Base-Base interactions energy: -422.120 where: short stacking energy: -181.155 Base-Backbone interact. energy: 0.357 local terms energy: -224.986533 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -575.538671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538671 (E_RNA) where: Base-Base interactions energy: -364.680 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.491 local terms energy: -210.367016 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -26.953 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: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -499.219082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.219082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.219082 (E_RNA) where: Base-Base interactions energy: -304.940 where: short stacking energy: -149.865 Base-Backbone interact. energy: -1.460 local terms energy: -192.819163 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -26.760 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: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -235.501670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.501670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.501670 (E_RNA) where: Base-Base interactions energy: -71.363 where: short stacking energy: -60.294 Base-Backbone interact. energy: -0.598 local terms energy: -163.541188 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: 13.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1088.424225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.424225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.424225 (E_RNA) where: Base-Base interactions energy: -754.364 where: short stacking energy: -308.842 Base-Backbone interact. energy: -3.121 local terms energy: -330.939457 where: bonds (distance) C4'-P energy: -61.760 bonds (distance) P-C4' energy: -67.605 flat angles C4'-P-C4' energy: -65.241 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -94.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1009.017470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.017470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.017470 (E_RNA) where: Base-Base interactions energy: -705.291 where: short stacking energy: -292.601 Base-Backbone interact. energy: -2.610 local terms energy: -301.115709 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -75.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -997.313735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.313735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.313735 (E_RNA) where: Base-Base interactions energy: -706.182 where: short stacking energy: -306.296 Base-Backbone interact. energy: -2.898 local terms energy: -288.234395 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -80.051 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: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -876.821020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.821020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.821020 (E_RNA) where: Base-Base interactions energy: -609.352 where: short stacking energy: -253.240 Base-Backbone interact. energy: 3.006 local terms energy: -270.474869 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -62.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -877.660177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.660177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.660177 (E_RNA) where: Base-Base interactions energy: -607.809 where: short stacking energy: -244.385 Base-Backbone interact. energy: -1.273 local terms energy: -268.578102 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -64.178 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -714.716976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.716976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.716976 (E_RNA) where: Base-Base interactions energy: -463.937 where: short stacking energy: -198.617 Base-Backbone interact. energy: -2.194 local terms energy: -248.585684 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -39.243 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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -641.156670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.156670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.156670 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.835 local terms energy: -232.101946 where: bonds (distance) C4'-P energy: -59.106 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -31.255 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: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -523.686315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.686315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.686315 (E_RNA) where: Base-Base interactions energy: -331.487 where: short stacking energy: -140.746 Base-Backbone interact. energy: -2.103 local terms energy: -190.096475 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -478.047633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.047633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.047633 (E_RNA) where: Base-Base interactions energy: -257.362 where: short stacking energy: -138.370 Base-Backbone interact. energy: -1.895 local terms energy: -218.790860 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -26.786 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: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -269.413235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.413235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.413235 (E_RNA) where: Base-Base interactions energy: -99.817 where: short stacking energy: -81.729 Base-Backbone interact. energy: -0.581 local terms energy: -169.015445 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -16.877 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: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1082.944900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.944900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.944900 (E_RNA) where: Base-Base interactions energy: -757.866 where: short stacking energy: -309.110 Base-Backbone interact. energy: -1.538 local terms energy: -323.540887 where: bonds (distance) C4'-P energy: -59.585 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -70.297 flat angles P-C4'-P energy: -48.293 tors. eta vs tors. theta energy: -85.460 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1009.954987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.954987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.954987 (E_RNA) where: Base-Base interactions energy: -714.305 where: short stacking energy: -289.663 Base-Backbone interact. energy: -4.816 local terms energy: -290.833422 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -76.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -997.792212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.792212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.792212 (E_RNA) where: Base-Base interactions energy: -681.942 where: short stacking energy: -290.034 Base-Backbone interact. energy: -1.557 local terms energy: -314.293518 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -46.918 tors. eta vs tors. theta energy: -81.956 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -884.013411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.013411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.013411 (E_RNA) where: Base-Base interactions energy: -629.617 where: short stacking energy: -256.259 Base-Backbone interact. energy: -0.937 local terms energy: -253.460197 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -59.881 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: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -887.609159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.609159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.609159 (E_RNA) where: Base-Base interactions energy: -623.457 where: short stacking energy: -237.066 Base-Backbone interact. energy: 1.165 local terms energy: -265.316577 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -60.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -770.106669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.106669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.106669 (E_RNA) where: Base-Base interactions energy: -525.547 where: short stacking energy: -204.654 Base-Backbone interact. energy: -0.718 local terms energy: -243.842274 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -655.967828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.967828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.967828 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -201.032 Base-Backbone interact. energy: -0.649 local terms energy: -227.284479 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -41.666 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: 402 Temperature: 1.250000 Total energy: -576.230676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.230676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.230676 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -173.345 Base-Backbone interact. energy: 2.206 local terms energy: -212.207902 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -29.271 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -502.679441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.679441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.679441 (E_RNA) where: Base-Base interactions energy: -289.525 where: short stacking energy: -152.313 Base-Backbone interact. energy: 0.349 local terms energy: -213.503336 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -277.573711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.573711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.573711 (E_RNA) where: Base-Base interactions energy: -101.483 where: short stacking energy: -92.100 Base-Backbone interact. energy: -1.212 local terms energy: -174.878721 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -33.093 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: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1087.659104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.659104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.659104 (E_RNA) where: Base-Base interactions energy: -774.386 where: short stacking energy: -322.845 Base-Backbone interact. energy: -1.990 local terms energy: -311.283232 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -68.812 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -88.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -998.558077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.558077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.558077 (E_RNA) where: Base-Base interactions energy: -688.892 where: short stacking energy: -298.078 Base-Backbone interact. energy: -2.290 local terms energy: -307.376064 where: bonds (distance) C4'-P energy: -55.177 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -46.495 tors. eta vs tors. theta energy: -78.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -999.888348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.888348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.888348 (E_RNA) where: Base-Base interactions energy: -685.168 where: short stacking energy: -286.871 Base-Backbone interact. energy: -0.944 local terms energy: -313.776011 where: bonds (distance) C4'-P energy: -66.821 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -84.269 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: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -866.673003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.673003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.673003 (E_RNA) where: Base-Base interactions energy: -594.868 where: short stacking energy: -241.263 Base-Backbone interact. energy: -0.295 local terms energy: -271.510247 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -68.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -835.050748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.050748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.050748 (E_RNA) where: Base-Base interactions energy: -585.189 where: short stacking energy: -250.517 Base-Backbone interact. energy: -0.062 local terms energy: -249.800072 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -777.362534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.362534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.362534 (E_RNA) where: Base-Base interactions energy: -537.571 where: short stacking energy: -232.830 Base-Backbone interact. energy: -1.434 local terms energy: -238.357339 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -653.462506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.462506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.462506 (E_RNA) where: Base-Base interactions energy: -406.592 where: short stacking energy: -184.602 Base-Backbone interact. energy: -1.871 local terms energy: -244.999004 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -64.800 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -585.874321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.874321 (E_RNA) where: Base-Base interactions energy: -361.179 where: short stacking energy: -171.905 Base-Backbone interact. energy: 0.386 local terms energy: -225.081206 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -502.273859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.273859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.273859 (E_RNA) where: Base-Base interactions energy: -309.059 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.922 local terms energy: -192.293680 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -22.240 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -258.729349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.729349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.729349 (E_RNA) where: Base-Base interactions energy: -89.817 where: short stacking energy: -87.318 Base-Backbone interact. energy: -0.720 local terms energy: -168.191565 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -25.026 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: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1088.134491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.134491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.134491 (E_RNA) where: Base-Base interactions energy: -763.813 where: short stacking energy: -316.042 Base-Backbone interact. energy: -1.946 local terms energy: -322.375731 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -90.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1007.203697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.203697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.203697 (E_RNA) where: Base-Base interactions energy: -693.724 where: short stacking energy: -292.831 Base-Backbone interact. energy: -0.177 local terms energy: -313.303473 where: bonds (distance) C4'-P energy: -62.478 bonds (distance) P-C4' energy: -64.630 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -83.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1019.592170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.592170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.592170 (E_RNA) where: Base-Base interactions energy: -724.831 where: short stacking energy: -323.209 Base-Backbone interact. energy: -0.512 local terms energy: -294.249012 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -65.530 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -89.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -868.739549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.739549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.739549 (E_RNA) where: Base-Base interactions energy: -591.900 where: short stacking energy: -244.394 Base-Backbone interact. energy: -3.264 local terms energy: -273.575507 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -63.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -842.892617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.892617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.892617 (E_RNA) where: Base-Base interactions energy: -581.152 where: short stacking energy: -250.697 Base-Backbone interact. energy: -1.322 local terms energy: -260.419242 where: bonds (distance) C4'-P energy: -63.147 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -739.437983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.437983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.437983 (E_RNA) where: Base-Base interactions energy: -506.607 where: short stacking energy: -201.899 Base-Backbone interact. energy: -0.584 local terms energy: -232.247047 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -655.867853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.867853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.867853 (E_RNA) where: Base-Base interactions energy: -411.142 where: short stacking energy: -185.734 Base-Backbone interact. energy: -1.593 local terms energy: -243.132902 where: bonds (distance) C4'-P energy: -61.097 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -550.438807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.438807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.438807 (E_RNA) where: Base-Base interactions energy: -338.978 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.011 local terms energy: -211.449818 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -24.838 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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -473.625957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.625957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.625957 (E_RNA) where: Base-Base interactions energy: -278.371 where: short stacking energy: -147.775 Base-Backbone interact. energy: -2.527 local terms energy: -192.728515 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -24.401 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: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -271.368249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.368249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.368249 (E_RNA) where: Base-Base interactions energy: -106.942 where: short stacking energy: -79.170 Base-Backbone interact. energy: 1.173 local terms energy: -165.599346 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: 3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1106.545907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.545907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.545907 (E_RNA) where: Base-Base interactions energy: -772.968 where: short stacking energy: -324.834 Base-Backbone interact. energy: -0.878 local terms energy: -332.700576 where: bonds (distance) C4'-P energy: -60.475 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -69.737 flat angles P-C4'-P energy: -57.993 tors. eta vs tors. theta energy: -89.483 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: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1037.291296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.291296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.291296 (E_RNA) where: Base-Base interactions energy: -729.066 where: short stacking energy: -315.481 Base-Backbone interact. energy: -0.914 local terms energy: -307.311565 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -86.387 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: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1002.174658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.174658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.174658 (E_RNA) where: Base-Base interactions energy: -686.874 where: short stacking energy: -299.614 Base-Backbone interact. energy: -1.881 local terms energy: -313.420120 where: bonds (distance) C4'-P energy: -62.039 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -66.376 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -87.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -852.326701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.326701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.326701 (E_RNA) where: Base-Base interactions energy: -580.762 where: short stacking energy: -262.527 Base-Backbone interact. energy: -2.386 local terms energy: -269.178055 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -801.479941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.479941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.479941 (E_RNA) where: Base-Base interactions energy: -535.907 where: short stacking energy: -225.063 Base-Backbone interact. energy: 0.814 local terms energy: -266.386593 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -60.544 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: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -742.464978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.464978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.464978 (E_RNA) where: Base-Base interactions energy: -506.500 where: short stacking energy: -206.840 Base-Backbone interact. energy: 0.255 local terms energy: -236.219939 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -61.968 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -39.263 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -629.432725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.432725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.432725 (E_RNA) where: Base-Base interactions energy: -403.544 where: short stacking energy: -174.031 Base-Backbone interact. energy: 2.658 local terms energy: -228.546013 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -580.302732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.302732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.302732 (E_RNA) where: Base-Base interactions energy: -364.529 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.742 local terms energy: -215.031665 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -495.518210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.518210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.518210 (E_RNA) where: Base-Base interactions energy: -305.372 where: short stacking energy: -149.233 Base-Backbone interact. energy: -1.683 local terms energy: -188.462631 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -254.304938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.304938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.304938 (E_RNA) where: Base-Base interactions energy: -87.505 where: short stacking energy: -77.755 Base-Backbone interact. energy: -1.490 local terms energy: -165.309667 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: 2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1107.803654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.803654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.803654 (E_RNA) where: Base-Base interactions energy: -789.929 where: short stacking energy: -324.169 Base-Backbone interact. energy: -2.613 local terms energy: -315.261677 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -69.467 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -91.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1033.840008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.840008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.840008 (E_RNA) where: Base-Base interactions energy: -708.896 where: short stacking energy: -314.298 Base-Backbone interact. energy: -1.289 local terms energy: -323.654434 where: bonds (distance) C4'-P energy: -66.819 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -70.303 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -85.528 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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -990.057840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.057840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.057840 (E_RNA) where: Base-Base interactions energy: -682.177 where: short stacking energy: -298.114 Base-Backbone interact. energy: -0.389 local terms energy: -307.491714 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -44.288 tors. eta vs tors. theta energy: -87.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -845.147909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.147909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.147909 (E_RNA) where: Base-Base interactions energy: -562.615 where: short stacking energy: -253.638 Base-Backbone interact. energy: -1.751 local terms energy: -280.781942 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -62.724 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -62.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -834.850606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.850606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.850606 (E_RNA) where: Base-Base interactions energy: -560.137 where: short stacking energy: -235.779 Base-Backbone interact. energy: -2.677 local terms energy: -272.036836 where: bonds (distance) C4'-P energy: -58.882 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -58.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -753.740805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.740805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.740805 (E_RNA) where: Base-Base interactions energy: -501.552 where: short stacking energy: -222.638 Base-Backbone interact. energy: -1.876 local terms energy: -250.312690 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -57.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -712.174423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.174423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.174423 (E_RNA) where: Base-Base interactions energy: -458.141 where: short stacking energy: -206.192 Base-Backbone interact. energy: 1.708 local terms energy: -255.741657 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -50.413 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: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -575.028465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.028465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.028465 (E_RNA) where: Base-Base interactions energy: -357.716 where: short stacking energy: -174.024 Base-Backbone interact. energy: 0.414 local terms energy: -217.725999 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -479.637010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.637010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.637010 (E_RNA) where: Base-Base interactions energy: -278.943 where: short stacking energy: -139.675 Base-Backbone interact. energy: -0.404 local terms energy: -200.290093 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -251.297489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.297489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.297489 (E_RNA) where: Base-Base interactions energy: -107.985 where: short stacking energy: -83.276 Base-Backbone interact. energy: 1.381 local terms energy: -144.693041 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: 14.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1098.913918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.913918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.913918 (E_RNA) where: Base-Base interactions energy: -776.791 where: short stacking energy: -321.272 Base-Backbone interact. energy: -2.286 local terms energy: -319.836900 where: bonds (distance) C4'-P energy: -56.176 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -70.148 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -81.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1021.620927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.620927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.620927 (E_RNA) where: Base-Base interactions energy: -689.329 where: short stacking energy: -299.682 Base-Backbone interact. energy: -2.809 local terms energy: -329.482881 where: bonds (distance) C4'-P energy: -69.455 bonds (distance) P-C4' energy: -62.505 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -83.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -994.677633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.677633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.677633 (E_RNA) where: Base-Base interactions energy: -701.429 where: short stacking energy: -297.465 Base-Backbone interact. energy: -0.687 local terms energy: -292.561919 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -62.102 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -87.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -901.807288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.807288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.807288 (E_RNA) where: Base-Base interactions energy: -619.549 where: short stacking energy: -251.064 Base-Backbone interact. energy: -2.147 local terms energy: -280.111193 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -62.829 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -64.732 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -828.696906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.696906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.696906 (E_RNA) where: Base-Base interactions energy: -558.480 where: short stacking energy: -234.126 Base-Backbone interact. energy: 0.731 local terms energy: -270.948058 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -65.082 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -766.795399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.795399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.795399 (E_RNA) where: Base-Base interactions energy: -511.904 where: short stacking energy: -214.082 Base-Backbone interact. energy: -1.598 local terms energy: -253.294100 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -67.272 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -748.923572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.923572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.923572 (E_RNA) where: Base-Base interactions energy: -502.113 where: short stacking energy: -203.029 Base-Backbone interact. energy: -0.916 local terms energy: -245.894435 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -595.976792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.976792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.976792 (E_RNA) where: Base-Base interactions energy: -372.962 where: short stacking energy: -188.259 Base-Backbone interact. energy: -1.914 local terms energy: -221.101069 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -60.252 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -37.731 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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -480.980752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.980752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.980752 (E_RNA) where: Base-Base interactions energy: -294.513 where: short stacking energy: -133.585 Base-Backbone interact. energy: 2.475 local terms energy: -188.942577 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -250.610107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.610107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.610107 (E_RNA) where: Base-Base interactions energy: -68.057 where: short stacking energy: -61.728 Base-Backbone interact. energy: -1.051 local terms energy: -181.502394 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -64.483 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: 1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1100.325636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.325636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.325636 (E_RNA) where: Base-Base interactions energy: -783.303 where: short stacking energy: -326.787 Base-Backbone interact. energy: -2.632 local terms energy: -314.390237 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -69.209 flat angles C4'-P-C4' energy: -68.655 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -84.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1006.341958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.341958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.341958 (E_RNA) where: Base-Base interactions energy: -702.079 where: short stacking energy: -305.628 Base-Backbone interact. energy: 0.361 local terms energy: -304.624021 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -70.263 flat angles P-C4'-P energy: -50.632 tors. eta vs tors. theta energy: -81.652 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: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -987.129226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.129226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.129226 (E_RNA) where: Base-Base interactions energy: -688.679 where: short stacking energy: -288.916 Base-Backbone interact. energy: -3.370 local terms energy: -295.079723 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -64.287 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -78.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -879.634405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.634405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.634405 (E_RNA) where: Base-Base interactions energy: -623.435 where: short stacking energy: -257.510 Base-Backbone interact. energy: -2.671 local terms energy: -253.528895 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -60.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -843.141789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.141789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.141789 (E_RNA) where: Base-Base interactions energy: -579.394 where: short stacking energy: -238.326 Base-Backbone interact. energy: -0.296 local terms energy: -263.451540 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -62.476 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -55.871 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: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -781.342112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.342112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.342112 (E_RNA) where: Base-Base interactions energy: -526.490 where: short stacking energy: -205.489 Base-Backbone interact. energy: -2.211 local terms energy: -252.641280 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -721.093205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.093205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.093205 (E_RNA) where: Base-Base interactions energy: -469.618 where: short stacking energy: -199.675 Base-Backbone interact. energy: -1.304 local terms energy: -250.172005 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -42.222 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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -600.297446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.297446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.297446 (E_RNA) where: Base-Base interactions energy: -375.097 where: short stacking energy: -176.864 Base-Backbone interact. energy: 1.487 local terms energy: -226.687712 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -29.041 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: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -515.169793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.169793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.169793 (E_RNA) where: Base-Base interactions energy: -328.022 where: short stacking energy: -127.538 Base-Backbone interact. energy: -0.949 local terms energy: -186.198794 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -249.160873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.160873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.160873 (E_RNA) where: Base-Base interactions energy: -81.836 where: short stacking energy: -63.615 Base-Backbone interact. energy: -1.670 local terms energy: -165.654300 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -63.681 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: 5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1076.940871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.940871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.940871 (E_RNA) where: Base-Base interactions energy: -757.213 where: short stacking energy: -322.280 Base-Backbone interact. energy: -2.029 local terms energy: -317.698104 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -65.322 flat angles P-C4'-P energy: -49.736 tors. eta vs tors. theta energy: -84.242 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: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1021.834670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.834670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.834670 (E_RNA) where: Base-Base interactions energy: -706.450 where: short stacking energy: -307.969 Base-Backbone interact. energy: -2.386 local terms energy: -312.999384 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -70.250 flat angles P-C4'-P energy: -45.983 tors. eta vs tors. theta energy: -89.110 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: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -997.898072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.898072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.898072 (E_RNA) where: Base-Base interactions energy: -688.534 where: short stacking energy: -295.354 Base-Backbone interact. energy: -3.363 local terms energy: -306.000924 where: bonds (distance) C4'-P energy: -58.321 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -48.347 tors. eta vs tors. theta energy: -83.130 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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -866.495504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.495504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.495504 (E_RNA) where: Base-Base interactions energy: -585.085 where: short stacking energy: -264.593 Base-Backbone interact. energy: -0.688 local terms energy: -280.722413 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -832.216519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.216519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.216519 (E_RNA) where: Base-Base interactions energy: -569.067 where: short stacking energy: -238.506 Base-Backbone interact. energy: -0.423 local terms energy: -262.727042 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -60.722 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: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -794.790027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.790027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.790027 (E_RNA) where: Base-Base interactions energy: -532.438 where: short stacking energy: -228.634 Base-Backbone interact. energy: 1.360 local terms energy: -263.711661 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -58.177 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: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -727.015210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.015210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.015210 (E_RNA) where: Base-Base interactions energy: -478.541 where: short stacking energy: -215.259 Base-Backbone interact. energy: -1.598 local terms energy: -246.876646 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -60.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -563.295653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.295653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.295653 (E_RNA) where: Base-Base interactions energy: -350.019 where: short stacking energy: -144.662 Base-Backbone interact. energy: -0.828 local terms energy: -212.448946 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -545.399635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.399635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.399635 (E_RNA) where: Base-Base interactions energy: -343.146 where: short stacking energy: -156.536 Base-Backbone interact. energy: 5.205 local terms energy: -207.459127 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -248.023596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.023596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.023596 (E_RNA) where: Base-Base interactions energy: -83.296 where: short stacking energy: -81.602 Base-Backbone interact. energy: 1.327 local terms energy: -166.054077 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1089.000216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.000216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.000216 (E_RNA) where: Base-Base interactions energy: -765.184 where: short stacking energy: -308.602 Base-Backbone interact. energy: -1.692 local terms energy: -322.123950 where: bonds (distance) C4'-P energy: -63.259 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -71.081 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -81.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1017.204183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.204183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.204183 (E_RNA) where: Base-Base interactions energy: -695.937 where: short stacking energy: -297.280 Base-Backbone interact. energy: -3.129 local terms energy: -318.138105 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -67.338 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -85.356 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: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -998.275107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.275107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.275107 (E_RNA) where: Base-Base interactions energy: -681.888 where: short stacking energy: -287.268 Base-Backbone interact. energy: -2.017 local terms energy: -314.370352 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -64.122 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -82.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -850.387261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.387261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.387261 (E_RNA) where: Base-Base interactions energy: -578.074 where: short stacking energy: -239.981 Base-Backbone interact. energy: 0.718 local terms energy: -273.030702 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -60.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -840.183256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.183256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.183256 (E_RNA) where: Base-Base interactions energy: -555.069 where: short stacking energy: -230.418 Base-Backbone interact. energy: -3.153 local terms energy: -281.961336 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -60.447 flat angles C4'-P-C4' energy: -61.531 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -59.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -802.481014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.481014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.481014 (E_RNA) where: Base-Base interactions energy: -547.775 where: short stacking energy: -224.817 Base-Backbone interact. energy: -1.028 local terms energy: -253.678157 where: bonds (distance) C4'-P energy: -57.980 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -750.073643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.073643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.073643 (E_RNA) where: Base-Base interactions energy: -504.326 where: short stacking energy: -214.662 Base-Backbone interact. energy: -1.397 local terms energy: -244.350524 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -55.038 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -566.865512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.865512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865512 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -185.428 Base-Backbone interact. energy: 0.409 local terms energy: -189.001181 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -30.019 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: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -543.109116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.109116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.109116 (E_RNA) where: Base-Base interactions energy: -355.795 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.273 local terms energy: -187.041824 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -270.571552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.571552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.571552 (E_RNA) where: Base-Base interactions energy: -110.328 where: short stacking energy: -79.915 Base-Backbone interact. energy: 2.880 local terms energy: -163.123395 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1097.836666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.836666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.836666 (E_RNA) where: Base-Base interactions energy: -770.404 where: short stacking energy: -338.045 Base-Backbone interact. energy: -2.132 local terms energy: -325.300294 where: bonds (distance) C4'-P energy: -57.040 bonds (distance) P-C4' energy: -63.997 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -46.215 tors. eta vs tors. theta energy: -87.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1015.416263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.416263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.416263 (E_RNA) where: Base-Base interactions energy: -717.567 where: short stacking energy: -299.013 Base-Backbone interact. energy: -2.686 local terms energy: -295.163311 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -83.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -971.335733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.335733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.335733 (E_RNA) where: Base-Base interactions energy: -654.518 where: short stacking energy: -273.298 Base-Backbone interact. energy: -0.889 local terms energy: -315.928634 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -69.975 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -76.920 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -846.805284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.805284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.805284 (E_RNA) where: Base-Base interactions energy: -572.727 where: short stacking energy: -246.239 Base-Backbone interact. energy: 2.054 local terms energy: -276.132946 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -62.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -839.648485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.648485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.648485 (E_RNA) where: Base-Base interactions energy: -567.898 where: short stacking energy: -252.718 Base-Backbone interact. energy: -2.859 local terms energy: -268.891870 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -69.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -789.698076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.698076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.698076 (E_RNA) where: Base-Base interactions energy: -523.910 where: short stacking energy: -220.723 Base-Backbone interact. energy: -2.056 local terms energy: -263.731767 where: bonds (distance) C4'-P energy: -61.659 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -55.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -773.858571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.858571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.858571 (E_RNA) where: Base-Base interactions energy: -513.102 where: short stacking energy: -214.797 Base-Backbone interact. energy: 1.471 local terms energy: -262.227365 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -59.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -569.684004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.684004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.684004 (E_RNA) where: Base-Base interactions energy: -336.603 where: short stacking energy: -149.617 Base-Backbone interact. energy: -3.878 local terms energy: -229.202779 where: bonds (distance) C4'-P energy: -66.400 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -541.703993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.703993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.703993 (E_RNA) where: Base-Base interactions energy: -343.625 where: short stacking energy: -150.424 Base-Backbone interact. energy: 1.190 local terms energy: -199.268568 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -247.585584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.585584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.585584 (E_RNA) where: Base-Base interactions energy: -95.762 where: short stacking energy: -76.627 Base-Backbone interact. energy: -0.865 local terms energy: -150.958269 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: 2.543 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: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1090.741977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.741977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.741977 (E_RNA) where: Base-Base interactions energy: -771.552 where: short stacking energy: -326.326 Base-Backbone interact. energy: 0.472 local terms energy: -319.662624 where: bonds (distance) C4'-P energy: -60.361 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -67.679 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -85.530 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: 412 Temperature: 0.950000 Total energy: -1029.361905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.361905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.361905 (E_RNA) where: Base-Base interactions energy: -728.585 where: short stacking energy: -312.725 Base-Backbone interact. energy: -1.369 local terms energy: -299.407892 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -90.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -961.927421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.927421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.927421 (E_RNA) where: Base-Base interactions energy: -658.683 where: short stacking energy: -289.601 Base-Backbone interact. energy: -3.119 local terms energy: -300.125373 where: bonds (distance) C4'-P energy: -55.892 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -64.706 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -83.584 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: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -877.878687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.878687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.878687 (E_RNA) where: Base-Base interactions energy: -612.581 where: short stacking energy: -264.553 Base-Backbone interact. energy: 3.330 local terms energy: -268.627762 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -66.969 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -63.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -839.620130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.620130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.620130 (E_RNA) where: Base-Base interactions energy: -573.207 where: short stacking energy: -250.450 Base-Backbone interact. energy: -0.424 local terms energy: -265.988747 where: bonds (distance) C4'-P energy: -59.851 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -69.042 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: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -840.224676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.224676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.224676 (E_RNA) where: Base-Base interactions energy: -584.802 where: short stacking energy: -239.230 Base-Backbone interact. energy: -2.617 local terms energy: -252.805529 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -69.328 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: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -769.573849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.573849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.573849 (E_RNA) where: Base-Base interactions energy: -522.199 where: short stacking energy: -226.581 Base-Backbone interact. energy: -0.624 local terms energy: -246.751117 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -62.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -513.598293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.598293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.598293 (E_RNA) where: Base-Base interactions energy: -314.950 where: short stacking energy: -147.636 Base-Backbone interact. energy: 0.858 local terms energy: -199.506148 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -513.271072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.271072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.271072 (E_RNA) where: Base-Base interactions energy: -344.691 where: short stacking energy: -151.568 Base-Backbone interact. energy: 2.501 local terms energy: -171.081352 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -10.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -252.435017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.435017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.435017 (E_RNA) where: Base-Base interactions energy: -70.865 where: short stacking energy: -65.244 Base-Backbone interact. energy: 1.829 local terms energy: -183.398324 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: 2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1102.088112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.088112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.088112 (E_RNA) where: Base-Base interactions energy: -777.439 where: short stacking energy: -329.146 Base-Backbone interact. energy: -1.400 local terms energy: -323.248772 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -60.102 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -90.871 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: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1044.424827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.424827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.424827 (E_RNA) where: Base-Base interactions energy: -732.574 where: short stacking energy: -305.549 Base-Backbone interact. energy: -1.663 local terms energy: -310.188086 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -66.247 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -86.630 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: 413 Temperature: 1.000000 Total energy: -978.692681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.692681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.692681 (E_RNA) where: Base-Base interactions energy: -664.989 where: short stacking energy: -283.242 Base-Backbone interact. energy: -1.687 local terms energy: -312.016935 where: bonds (distance) C4'-P energy: -60.969 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -62.722 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -82.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -862.350842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.350842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.350842 (E_RNA) where: Base-Base interactions energy: -582.958 where: short stacking energy: -251.354 Base-Backbone interact. energy: -0.460 local terms energy: -278.932838 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -48.624 tors. eta vs tors. theta energy: -56.132 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: 413 Temperature: 1.100000 Total energy: -842.964913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.964913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.964913 (E_RNA) where: Base-Base interactions energy: -582.529 where: short stacking energy: -252.692 Base-Backbone interact. energy: -1.086 local terms energy: -259.350215 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -58.582 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: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -804.220797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.220797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.220797 (E_RNA) where: Base-Base interactions energy: -526.311 where: short stacking energy: -217.990 Base-Backbone interact. energy: -4.985 local terms energy: -272.925162 where: bonds (distance) C4'-P energy: -56.939 bonds (distance) P-C4' energy: -59.488 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -741.857606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.857606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.857606 (E_RNA) where: Base-Base interactions energy: -491.558 where: short stacking energy: -203.119 Base-Backbone interact. energy: -2.567 local terms energy: -247.732801 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -58.911 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -53.751 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: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -520.158490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.158490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.158490 (E_RNA) where: Base-Base interactions energy: -314.188 where: short stacking energy: -146.418 Base-Backbone interact. energy: -1.153 local terms energy: -204.817035 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -541.356488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.356488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.356488 (E_RNA) where: Base-Base interactions energy: -338.539 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.030 local terms energy: -202.787872 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -305.239626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.239626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.239626 (E_RNA) where: Base-Base interactions energy: -141.941 where: short stacking energy: -69.844 Base-Backbone interact. energy: 5.712 local terms energy: -169.011202 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -33.426 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: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1096.882072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.882072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.882072 (E_RNA) where: Base-Base interactions energy: -767.418 where: short stacking energy: -328.191 Base-Backbone interact. energy: -1.982 local terms energy: -327.482678 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -61.686 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -47.025 tors. eta vs tors. theta energy: -91.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1037.977292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.977292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.977292 (E_RNA) where: Base-Base interactions energy: -725.259 where: short stacking energy: -311.436 Base-Backbone interact. energy: -3.516 local terms energy: -309.201913 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -68.679 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -83.540 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -973.557018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.557018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.557018 (E_RNA) where: Base-Base interactions energy: -683.927 where: short stacking energy: -291.570 Base-Backbone interact. energy: -2.459 local terms energy: -287.170669 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -77.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -881.658219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.658219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.658219 (E_RNA) where: Base-Base interactions energy: -615.409 where: short stacking energy: -257.149 Base-Backbone interact. energy: 0.185 local terms energy: -266.434054 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -66.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -840.215124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.215124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.215124 (E_RNA) where: Base-Base interactions energy: -552.521 where: short stacking energy: -243.194 Base-Backbone interact. energy: 1.687 local terms energy: -289.380268 where: bonds (distance) C4'-P energy: -58.663 bonds (distance) P-C4' energy: -63.030 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -810.176032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.176032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.176032 (E_RNA) where: Base-Base interactions energy: -554.468 where: short stacking energy: -214.059 Base-Backbone interact. energy: -2.301 local terms energy: -253.407138 where: bonds (distance) C4'-P energy: -57.015 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -810.643106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.643106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.643106 (E_RNA) where: Base-Base interactions energy: -561.219 where: short stacking energy: -242.112 Base-Backbone interact. energy: -2.046 local terms energy: -247.378751 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -57.784 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: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -510.087710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.087710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.087710 (E_RNA) where: Base-Base interactions energy: -332.677 where: short stacking energy: -154.860 Base-Backbone interact. energy: 0.816 local terms energy: -178.227001 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -16.089 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: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -524.052412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.052412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.052412 (E_RNA) where: Base-Base interactions energy: -328.095 where: short stacking energy: -145.019 Base-Backbone interact. energy: 1.211 local terms energy: -197.168191 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -18.467 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: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -326.514076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.514076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.514076 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -88.828 Base-Backbone interact. energy: 3.280 local terms energy: -183.029274 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -37.538 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: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1088.538588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.538588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.538588 (E_RNA) where: Base-Base interactions energy: -763.521 where: short stacking energy: -321.618 Base-Backbone interact. energy: -0.938 local terms energy: -324.078909 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -73.178 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -86.451 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: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1032.890586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.890586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.890586 (E_RNA) where: Base-Base interactions energy: -712.812 where: short stacking energy: -306.742 Base-Backbone interact. energy: -0.971 local terms energy: -319.107660 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -66.801 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -89.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -986.595061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.595061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.595061 (E_RNA) where: Base-Base interactions energy: -668.991 where: short stacking energy: -296.372 Base-Backbone interact. energy: 1.080 local terms energy: -318.683674 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -71.054 flat angles P-C4'-P energy: -48.517 tors. eta vs tors. theta energy: -83.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -885.466032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.466032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.466032 (E_RNA) where: Base-Base interactions energy: -597.599 where: short stacking energy: -259.053 Base-Backbone interact. energy: -2.049 local terms energy: -285.817817 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -64.024 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -70.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -849.632362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.632362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.632362 (E_RNA) where: Base-Base interactions energy: -580.226 where: short stacking energy: -253.855 Base-Backbone interact. energy: -0.438 local terms energy: -268.968738 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -59.802 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: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -802.577945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.577945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.577945 (E_RNA) where: Base-Base interactions energy: -545.036 where: short stacking energy: -229.206 Base-Backbone interact. energy: -0.618 local terms energy: -256.923575 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -70.423 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -55.462 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -793.380893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.380893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.380893 (E_RNA) where: Base-Base interactions energy: -544.032 where: short stacking energy: -215.326 Base-Backbone interact. energy: -2.551 local terms energy: -246.797660 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -54.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -547.742565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.742565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.742565 (E_RNA) where: Base-Base interactions energy: -323.619 where: short stacking energy: -141.047 Base-Backbone interact. energy: -1.567 local terms energy: -222.555972 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -63.975 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -553.187856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.187856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.187856 (E_RNA) where: Base-Base interactions energy: -349.764 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.825 local terms energy: -202.599171 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -313.682749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.682749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.682749 (E_RNA) where: Base-Base interactions energy: -137.491 where: short stacking energy: -90.790 Base-Backbone interact. energy: 3.407 local terms energy: -179.598516 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -62.827 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -28.781 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1105.494593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.494593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.494593 (E_RNA) where: Base-Base interactions energy: -792.636 where: short stacking energy: -335.237 Base-Backbone interact. energy: -0.436 local terms energy: -312.422733 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -51.047 tors. eta vs tors. theta energy: -90.425 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1021.370680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.370680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.370680 (E_RNA) where: Base-Base interactions energy: -703.885 where: short stacking energy: -283.393 Base-Backbone interact. energy: -2.821 local terms energy: -314.665248 where: bonds (distance) C4'-P energy: -60.159 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -66.447 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -87.590 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: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -986.126405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.126405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.126405 (E_RNA) where: Base-Base interactions energy: -671.556 where: short stacking energy: -302.824 Base-Backbone interact. energy: 0.189 local terms energy: -314.758678 where: bonds (distance) C4'-P energy: -59.890 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -85.675 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -914.434701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.434701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.434701 (E_RNA) where: Base-Base interactions energy: -631.871 where: short stacking energy: -286.550 Base-Backbone interact. energy: -0.965 local terms energy: -281.598731 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -64.547 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -76.017 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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -869.551708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.551708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.551708 (E_RNA) where: Base-Base interactions energy: -592.895 where: short stacking energy: -265.250 Base-Backbone interact. energy: -0.766 local terms energy: -275.890894 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -787.557002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.557002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.557002 (E_RNA) where: Base-Base interactions energy: -536.730 where: short stacking energy: -221.502 Base-Backbone interact. energy: -2.532 local terms energy: -248.295263 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -774.029293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.029293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.029293 (E_RNA) where: Base-Base interactions energy: -510.745 where: short stacking energy: -222.052 Base-Backbone interact. energy: -2.105 local terms energy: -261.179502 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -56.872 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -495.031996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.031996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.031996 (E_RNA) where: Base-Base interactions energy: -305.233 where: short stacking energy: -131.148 Base-Backbone interact. energy: 1.301 local terms energy: -191.099951 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -542.449441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.449441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.449441 (E_RNA) where: Base-Base interactions energy: -352.347 where: short stacking energy: -150.895 Base-Backbone interact. energy: 0.119 local terms energy: -190.221179 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -302.819633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.819633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.819633 (E_RNA) where: Base-Base interactions energy: -133.856 where: short stacking energy: -83.238 Base-Backbone interact. energy: -0.594 local terms energy: -168.369578 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -19.104 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: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1105.632702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.632702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.632702 (E_RNA) where: Base-Base interactions energy: -773.870 where: short stacking energy: -332.509 Base-Backbone interact. energy: -1.105 local terms energy: -330.657362 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -60.308 flat angles C4'-P-C4' energy: -74.713 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -94.971 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1002.240851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.240851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.240851 (E_RNA) where: Base-Base interactions energy: -678.383 where: short stacking energy: -301.841 Base-Backbone interact. energy: -2.665 local terms energy: -321.192054 where: bonds (distance) C4'-P energy: -57.924 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -67.695 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -84.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1019.536347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.536347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.536347 (E_RNA) where: Base-Base interactions energy: -701.665 where: short stacking energy: -288.481 Base-Backbone interact. energy: -3.778 local terms energy: -314.092727 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -49.966 tors. eta vs tors. theta energy: -87.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -905.912533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.912533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.912533 (E_RNA) where: Base-Base interactions energy: -631.400 where: short stacking energy: -252.079 Base-Backbone interact. energy: -3.134 local terms energy: -271.378405 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -71.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -844.800733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.800733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.800733 (E_RNA) where: Base-Base interactions energy: -575.753 where: short stacking energy: -237.115 Base-Backbone interact. energy: -1.271 local terms energy: -267.776714 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -67.536 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -59.729 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -803.513101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.513101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.513101 (E_RNA) where: Base-Base interactions energy: -554.186 where: short stacking energy: -252.322 Base-Backbone interact. energy: 1.939 local terms energy: -251.266323 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -65.557 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -59.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -805.896102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.896102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.896102 (E_RNA) where: Base-Base interactions energy: -555.302 where: short stacking energy: -224.950 Base-Backbone interact. energy: -2.054 local terms energy: -248.539822 where: bonds (distance) C4'-P energy: -54.483 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -559.479497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.479497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.479497 (E_RNA) where: Base-Base interactions energy: -343.621 where: short stacking energy: -162.165 Base-Backbone interact. energy: 5.175 local terms energy: -221.033048 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -58.195 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -494.442810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.442810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.442810 (E_RNA) where: Base-Base interactions energy: -285.035 where: short stacking energy: -139.707 Base-Backbone interact. energy: -1.715 local terms energy: -207.692873 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -16.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -320.446675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.446675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.446675 (E_RNA) where: Base-Base interactions energy: -163.758 where: short stacking energy: -93.526 Base-Backbone interact. energy: 0.735 local terms energy: -157.423247 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -9.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1096.601200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.601200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.601200 (E_RNA) where: Base-Base interactions energy: -779.609 where: short stacking energy: -330.247 Base-Backbone interact. energy: 2.405 local terms energy: -319.397831 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -69.402 flat angles P-C4'-P energy: -48.681 tors. eta vs tors. theta energy: -94.204 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: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1035.156739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.156739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.156739 (E_RNA) where: Base-Base interactions energy: -718.565 where: short stacking energy: -324.452 Base-Backbone interact. energy: -0.984 local terms energy: -315.607399 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -65.673 flat angles C4'-P-C4' energy: -66.078 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -86.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -998.292585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.292585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.292585 (E_RNA) where: Base-Base interactions energy: -690.105 where: short stacking energy: -287.383 Base-Backbone interact. energy: -3.499 local terms energy: -304.689322 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -64.107 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -81.248 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: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -914.885000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.885000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.885000 (E_RNA) where: Base-Base interactions energy: -621.356 where: short stacking energy: -263.446 Base-Backbone interact. energy: -1.946 local terms energy: -291.582923 where: bonds (distance) C4'-P energy: -59.122 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -71.130 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -844.325149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.325149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.325149 (E_RNA) where: Base-Base interactions energy: -577.360 where: short stacking energy: -250.418 Base-Backbone interact. energy: -2.195 local terms energy: -264.769681 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -63.200 flat angles C4'-P-C4' energy: -57.476 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -757.618464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.618464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.618464 (E_RNA) where: Base-Base interactions energy: -508.686 where: short stacking energy: -212.718 Base-Backbone interact. energy: -2.470 local terms energy: -246.461592 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -804.580877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.580877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.580877 (E_RNA) where: Base-Base interactions energy: -555.159 where: short stacking energy: -229.496 Base-Backbone interact. energy: -1.364 local terms energy: -248.057834 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -537.041552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.041552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.041552 (E_RNA) where: Base-Base interactions energy: -308.250 where: short stacking energy: -131.902 Base-Backbone interact. energy: 4.179 local terms energy: -232.970324 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -492.230854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.230854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.230854 (E_RNA) where: Base-Base interactions energy: -302.973 where: short stacking energy: -147.976 Base-Backbone interact. energy: -3.540 local terms energy: -185.718273 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -315.261573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.261573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.261573 (E_RNA) where: Base-Base interactions energy: -132.425 where: short stacking energy: -89.410 Base-Backbone interact. energy: -2.595 local terms energy: -180.242211 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -26.402 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1112.862274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.862274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.862274 (E_RNA) where: Base-Base interactions energy: -791.505 where: short stacking energy: -323.687 Base-Backbone interact. energy: -1.730 local terms energy: -319.626818 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -60.033 flat angles C4'-P-C4' energy: -69.535 flat angles P-C4'-P energy: -48.070 tors. eta vs tors. theta energy: -84.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1023.510351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.510351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.510351 (E_RNA) where: Base-Base interactions energy: -709.930 where: short stacking energy: -302.815 Base-Backbone interact. energy: -1.766 local terms energy: -311.813789 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -70.749 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -84.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1010.654127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.654127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.654127 (E_RNA) where: Base-Base interactions energy: -694.318 where: short stacking energy: -315.333 Base-Backbone interact. energy: -1.097 local terms energy: -315.239317 where: bonds (distance) C4'-P energy: -55.391 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -59.671 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -93.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -916.894238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.894238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.894238 (E_RNA) where: Base-Base interactions energy: -626.559 where: short stacking energy: -271.891 Base-Backbone interact. energy: -1.521 local terms energy: -288.813445 where: bonds (distance) C4'-P energy: -56.774 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -68.534 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -68.906 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: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -838.893993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.893993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.893993 (E_RNA) where: Base-Base interactions energy: -570.164 where: short stacking energy: -233.186 Base-Backbone interact. energy: -3.469 local terms energy: -265.260964 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -68.763 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -58.582 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: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -798.047867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.047867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.047867 (E_RNA) where: Base-Base interactions energy: -558.812 where: short stacking energy: -227.155 Base-Backbone interact. energy: -2.246 local terms energy: -236.989436 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -776.243505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.243505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.243505 (E_RNA) where: Base-Base interactions energy: -516.457 where: short stacking energy: -229.966 Base-Backbone interact. energy: -0.274 local terms energy: -259.512528 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -64.798 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -575.846309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.846309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846309 (E_RNA) where: Base-Base interactions energy: -350.639 where: short stacking energy: -168.381 Base-Backbone interact. energy: 0.319 local terms energy: -225.526177 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -475.687660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.687660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.687660 (E_RNA) where: Base-Base interactions energy: -287.935 where: short stacking energy: -148.206 Base-Backbone interact. energy: -1.923 local terms energy: -185.829386 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -24.254 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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -309.657270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.657270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.657270 (E_RNA) where: Base-Base interactions energy: -140.149 where: short stacking energy: -85.529 Base-Backbone interact. energy: 1.280 local terms energy: -170.788075 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: 3.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1112.517062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.517062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.517062 (E_RNA) where: Base-Base interactions energy: -797.347 where: short stacking energy: -341.503 Base-Backbone interact. energy: -2.771 local terms energy: -312.398430 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -66.159 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -96.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1045.344004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.344004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.344004 (E_RNA) where: Base-Base interactions energy: -710.836 where: short stacking energy: -304.374 Base-Backbone interact. energy: -5.481 local terms energy: -329.027420 where: bonds (distance) C4'-P energy: -62.467 bonds (distance) P-C4' energy: -60.016 flat angles C4'-P-C4' energy: -69.844 flat angles P-C4'-P energy: -48.992 tors. eta vs tors. theta energy: -87.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1012.356687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.356687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.356687 (E_RNA) where: Base-Base interactions energy: -677.418 where: short stacking energy: -306.323 Base-Backbone interact. energy: 1.234 local terms energy: -336.172967 where: bonds (distance) C4'-P energy: -62.418 bonds (distance) P-C4' energy: -67.796 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -92.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -882.382610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.382610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.382610 (E_RNA) where: Base-Base interactions energy: -611.361 where: short stacking energy: -274.647 Base-Backbone interact. energy: -2.080 local terms energy: -268.941295 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -834.371929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.371929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.371929 (E_RNA) where: Base-Base interactions energy: -571.809 where: short stacking energy: -228.017 Base-Backbone interact. energy: -2.589 local terms energy: -259.973769 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -56.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -818.910988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.910988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.910988 (E_RNA) where: Base-Base interactions energy: -560.825 where: short stacking energy: -234.958 Base-Backbone interact. energy: -1.637 local terms energy: -256.448439 where: bonds (distance) C4'-P energy: -60.395 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -60.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -739.820994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.820994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.820994 (E_RNA) where: Base-Base interactions energy: -478.098 where: short stacking energy: -215.642 Base-Backbone interact. energy: -1.782 local terms energy: -259.940548 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -54.404 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: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -558.194121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.194121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194121 (E_RNA) where: Base-Base interactions energy: -351.764 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.051 local terms energy: -206.379534 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -468.606255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.606255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.606255 (E_RNA) where: Base-Base interactions energy: -272.303 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.677 local terms energy: -195.626666 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -306.761817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.761817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.761817 (E_RNA) where: Base-Base interactions energy: -132.783 where: short stacking energy: -96.499 Base-Backbone interact. energy: -1.024 local terms energy: -172.954483 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: 0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1106.640110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.640110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.640110 (E_RNA) where: Base-Base interactions energy: -782.582 where: short stacking energy: -314.933 Base-Backbone interact. energy: -1.787 local terms energy: -322.270628 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -70.464 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -89.003 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: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1036.995492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.995492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.995492 (E_RNA) where: Base-Base interactions energy: -715.877 where: short stacking energy: -298.825 Base-Backbone interact. energy: -0.232 local terms energy: -320.886925 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -66.596 flat angles C4'-P-C4' energy: -67.621 flat angles P-C4'-P energy: -49.396 tors. eta vs tors. theta energy: -85.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1002.042326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.042326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.042326 (E_RNA) where: Base-Base interactions energy: -696.081 where: short stacking energy: -311.836 Base-Backbone interact. energy: -0.298 local terms energy: -305.662952 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -69.246 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -88.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -895.128532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.128532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.128532 (E_RNA) where: Base-Base interactions energy: -607.868 where: short stacking energy: -266.117 Base-Backbone interact. energy: -3.366 local terms energy: -283.895363 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -64.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -870.139836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.139836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.139836 (E_RNA) where: Base-Base interactions energy: -586.045 where: short stacking energy: -261.553 Base-Backbone interact. energy: -0.568 local terms energy: -283.526539 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -60.583 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -67.554 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -789.686143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.686143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.686143 (E_RNA) where: Base-Base interactions energy: -522.334 where: short stacking energy: -230.468 Base-Backbone interact. energy: -0.984 local terms energy: -266.368190 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -63.823 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -54.746 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: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -776.567489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.567489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.567489 (E_RNA) where: Base-Base interactions energy: -527.325 where: short stacking energy: -238.602 Base-Backbone interact. energy: -1.864 local terms energy: -247.378546 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -61.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -553.282162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.282162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.282162 (E_RNA) where: Base-Base interactions energy: -352.575 where: short stacking energy: -159.136 Base-Backbone interact. energy: 0.670 local terms energy: -201.377577 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -479.882760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.882760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.882760 (E_RNA) where: Base-Base interactions energy: -294.447 where: short stacking energy: -117.916 Base-Backbone interact. energy: -0.069 local terms energy: -185.366307 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -314.510542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.510542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.510542 (E_RNA) where: Base-Base interactions energy: -139.621 where: short stacking energy: -93.096 Base-Backbone interact. energy: 7.997 local terms energy: -182.886394 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1120.660073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.660073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.660073 (E_RNA) where: Base-Base interactions energy: -776.234 where: short stacking energy: -324.620 Base-Backbone interact. energy: -0.908 local terms energy: -343.517677 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -63.761 flat angles C4'-P-C4' energy: -76.179 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -98.195 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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1043.971343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.971343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.971343 (E_RNA) where: Base-Base interactions energy: -717.899 where: short stacking energy: -302.830 Base-Backbone interact. energy: -5.345 local terms energy: -320.727401 where: bonds (distance) C4'-P energy: -63.434 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -73.376 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -85.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1000.748364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.748364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.748364 (E_RNA) where: Base-Base interactions energy: -688.743 where: short stacking energy: -304.569 Base-Backbone interact. energy: 0.002 local terms energy: -312.006759 where: bonds (distance) C4'-P energy: -57.100 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -66.098 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -81.732 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: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -916.305891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.305891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.305891 (E_RNA) where: Base-Base interactions energy: -621.567 where: short stacking energy: -255.304 Base-Backbone interact. energy: -1.713 local terms energy: -293.025935 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -64.558 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -74.460 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: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -820.046292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.046292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.046292 (E_RNA) where: Base-Base interactions energy: -551.950 where: short stacking energy: -246.661 Base-Backbone interact. energy: -1.000 local terms energy: -267.096320 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -799.124752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.124752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.124752 (E_RNA) where: Base-Base interactions energy: -516.912 where: short stacking energy: -217.454 Base-Backbone interact. energy: -0.637 local terms energy: -281.575672 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -46.327 tors. eta vs tors. theta energy: -60.800 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -744.169665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.169665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.169665 (E_RNA) where: Base-Base interactions energy: -491.733 where: short stacking energy: -208.915 Base-Backbone interact. energy: -3.540 local terms energy: -248.896229 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -63.919 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -45.716 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: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -581.500712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.500712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500712 (E_RNA) where: Base-Base interactions energy: -370.034 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.304 local terms energy: -211.163225 where: bonds (distance) C4'-P energy: -56.703 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -548.923916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923916 (E_RNA) where: Base-Base interactions energy: -341.670 where: short stacking energy: -166.823 Base-Backbone interact. energy: 1.763 local terms energy: -209.017119 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -26.207 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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -299.190171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.190171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.190171 (E_RNA) where: Base-Base interactions energy: -145.225 where: short stacking energy: -88.035 Base-Backbone interact. energy: -1.095 local terms energy: -152.870080 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: 4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1097.998253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.998253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.998253 (E_RNA) where: Base-Base interactions energy: -775.295 where: short stacking energy: -331.248 Base-Backbone interact. energy: -0.849 local terms energy: -321.854593 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -71.885 flat angles P-C4'-P energy: -51.114 tors. eta vs tors. theta energy: -89.593 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1048.560363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.560363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.560363 (E_RNA) where: Base-Base interactions energy: -723.398 where: short stacking energy: -305.531 Base-Backbone interact. energy: -0.938 local terms energy: -324.224432 where: bonds (distance) C4'-P energy: -64.305 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -71.222 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -84.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -983.967969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.967969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.967969 (E_RNA) where: Base-Base interactions energy: -676.757 where: short stacking energy: -294.336 Base-Backbone interact. energy: -0.744 local terms energy: -306.466705 where: bonds (distance) C4'-P energy: -58.369 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -90.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -913.386046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.386046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.386046 (E_RNA) where: Base-Base interactions energy: -648.110 where: short stacking energy: -265.214 Base-Backbone interact. energy: -2.972 local terms energy: -262.304025 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -73.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -852.566723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.566723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.566723 (E_RNA) where: Base-Base interactions energy: -597.588 where: short stacking energy: -258.444 Base-Backbone interact. energy: -0.359 local terms energy: -254.619609 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -61.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -842.817524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.817524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.817524 (E_RNA) where: Base-Base interactions energy: -563.519 where: short stacking energy: -252.083 Base-Backbone interact. energy: 3.087 local terms energy: -282.384860 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -750.079300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.079300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.079300 (E_RNA) where: Base-Base interactions energy: -485.908 where: short stacking energy: -216.997 Base-Backbone interact. energy: 0.780 local terms energy: -264.951033 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -583.277958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.277958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.277958 (E_RNA) where: Base-Base interactions energy: -369.918 where: short stacking energy: -162.066 Base-Backbone interact. energy: 0.557 local terms energy: -213.916717 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -518.532480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.532480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.532480 (E_RNA) where: Base-Base interactions energy: -318.329 where: short stacking energy: -147.858 Base-Backbone interact. energy: -1.399 local terms energy: -198.804730 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -339.908527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.908527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.908527 (E_RNA) where: Base-Base interactions energy: -164.269 where: short stacking energy: -95.249 Base-Backbone interact. energy: -1.386 local terms energy: -174.253168 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -30.653 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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1071.278991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.278991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.278991 (E_RNA) where: Base-Base interactions energy: -742.345 where: short stacking energy: -325.123 Base-Backbone interact. energy: -3.105 local terms energy: -325.828694 where: bonds (distance) C4'-P energy: -64.254 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -65.549 flat angles P-C4'-P energy: -50.414 tors. eta vs tors. theta energy: -93.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1084.181253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.181253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.181253 (E_RNA) where: Base-Base interactions energy: -764.129 where: short stacking energy: -327.229 Base-Backbone interact. energy: -0.651 local terms energy: -319.401900 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -66.130 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -92.849 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: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1002.292114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.292114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.292114 (E_RNA) where: Base-Base interactions energy: -687.495 where: short stacking energy: -303.108 Base-Backbone interact. energy: -1.338 local terms energy: -313.459297 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -63.488 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -86.011 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: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -911.949202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.949202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.949202 (E_RNA) where: Base-Base interactions energy: -614.696 where: short stacking energy: -275.711 Base-Backbone interact. energy: -2.716 local terms energy: -294.537526 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -834.027032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.027032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.027032 (E_RNA) where: Base-Base interactions energy: -568.365 where: short stacking energy: -225.968 Base-Backbone interact. energy: 0.939 local terms energy: -266.601194 where: bonds (distance) C4'-P energy: -57.809 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -58.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -797.566530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.566530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.566530 (E_RNA) where: Base-Base interactions energy: -543.241 where: short stacking energy: -235.348 Base-Backbone interact. energy: -1.911 local terms energy: -252.414060 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -59.916 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -746.311489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.311489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.311489 (E_RNA) where: Base-Base interactions energy: -505.622 where: short stacking energy: -209.488 Base-Backbone interact. energy: -0.777 local terms energy: -239.912146 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -50.943 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: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -588.132520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.132520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132520 (E_RNA) where: Base-Base interactions energy: -378.519 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.397 local terms energy: -209.216810 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -32.459 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: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -457.824234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.824234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.824234 (E_RNA) where: Base-Base interactions energy: -266.732 where: short stacking energy: -126.684 Base-Backbone interact. energy: -1.998 local terms energy: -189.093483 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -8.147 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: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -304.487510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.487510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.487510 (E_RNA) where: Base-Base interactions energy: -130.926 where: short stacking energy: -85.943 Base-Backbone interact. energy: -0.897 local terms energy: -172.664317 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1059.168236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.168236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.168236 (E_RNA) where: Base-Base interactions energy: -739.833 where: short stacking energy: -309.965 Base-Backbone interact. energy: -0.370 local terms energy: -318.965203 where: bonds (distance) C4'-P energy: -64.729 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -67.996 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -87.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1088.476708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.476708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.476708 (E_RNA) where: Base-Base interactions energy: -763.548 where: short stacking energy: -328.599 Base-Backbone interact. energy: -1.949 local terms energy: -322.979320 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -70.975 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -96.731 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: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -978.278284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.278284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.278284 (E_RNA) where: Base-Base interactions energy: -662.248 where: short stacking energy: -299.213 Base-Backbone interact. energy: -5.135 local terms energy: -310.894716 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -66.924 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -92.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -884.880958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.880958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.880958 (E_RNA) where: Base-Base interactions energy: -606.429 where: short stacking energy: -262.154 Base-Backbone interact. energy: -2.969 local terms energy: -275.482957 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -68.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -848.911697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.911697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.911697 (E_RNA) where: Base-Base interactions energy: -575.735 where: short stacking energy: -244.154 Base-Backbone interact. energy: -3.232 local terms energy: -269.945138 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -784.946943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.946943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.946943 (E_RNA) where: Base-Base interactions energy: -521.012 where: short stacking energy: -233.519 Base-Backbone interact. energy: -2.172 local terms energy: -261.763030 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -56.038 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: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -788.059247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.059247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.059247 (E_RNA) where: Base-Base interactions energy: -544.400 where: short stacking energy: -223.333 Base-Backbone interact. energy: 1.450 local terms energy: -245.109980 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -610.080978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.080978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080978 (E_RNA) where: Base-Base interactions energy: -399.791 where: short stacking energy: -167.854 Base-Backbone interact. energy: -2.038 local terms energy: -208.252286 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -475.343207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.343207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.343207 (E_RNA) where: Base-Base interactions energy: -288.299 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.335 local terms energy: -186.709157 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -301.787577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.787577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.787577 (E_RNA) where: Base-Base interactions energy: -156.037 where: short stacking energy: -94.497 Base-Backbone interact. energy: 4.350 local terms energy: -150.100091 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: 8.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1097.823684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.823684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.823684 (E_RNA) where: Base-Base interactions energy: -763.944 where: short stacking energy: -326.519 Base-Backbone interact. energy: -2.307 local terms energy: -331.572492 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -74.053 flat angles P-C4'-P energy: -49.987 tors. eta vs tors. theta energy: -89.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1053.526914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.526914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.526914 (E_RNA) where: Base-Base interactions energy: -735.629 where: short stacking energy: -326.191 Base-Backbone interact. energy: -2.236 local terms energy: -315.661587 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -65.617 flat angles P-C4'-P energy: -48.501 tors. eta vs tors. theta energy: -88.682 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: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -984.456713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.456713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.456713 (E_RNA) where: Base-Base interactions energy: -654.268 where: short stacking energy: -296.113 Base-Backbone interact. energy: -1.932 local terms energy: -328.256890 where: bonds (distance) C4'-P energy: -64.943 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -63.660 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -91.322 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: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -872.166387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.166387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.166387 (E_RNA) where: Base-Base interactions energy: -596.750 where: short stacking energy: -258.486 Base-Backbone interact. energy: -5.380 local terms energy: -270.036249 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -77.968 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: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -901.932996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.932996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.932996 (E_RNA) where: Base-Base interactions energy: -609.750 where: short stacking energy: -258.659 Base-Backbone interact. energy: -2.656 local terms energy: -289.526992 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -72.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -798.346827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.346827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.346827 (E_RNA) where: Base-Base interactions energy: -548.000 where: short stacking energy: -239.261 Base-Backbone interact. energy: -1.226 local terms energy: -249.121256 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -784.303533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.303533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.303533 (E_RNA) where: Base-Base interactions energy: -526.889 where: short stacking energy: -220.993 Base-Backbone interact. energy: -0.368 local terms energy: -257.046439 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -631.087797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.087797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.087797 (E_RNA) where: Base-Base interactions energy: -418.832 where: short stacking energy: -172.271 Base-Backbone interact. energy: 2.194 local terms energy: -214.450632 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -33.232 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: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -485.612632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.612632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.612632 (E_RNA) where: Base-Base interactions energy: -285.021 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.850 local terms energy: -199.741544 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -27.119 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -313.343064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.343064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.343064 (E_RNA) where: Base-Base interactions energy: -163.084 where: short stacking energy: -107.997 Base-Backbone interact. energy: -0.292 local terms energy: -149.966656 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1088.075104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.075104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.075104 (E_RNA) where: Base-Base interactions energy: -746.735 where: short stacking energy: -315.179 Base-Backbone interact. energy: -3.539 local terms energy: -337.800886 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -71.507 flat angles C4'-P-C4' energy: -64.440 flat angles P-C4'-P energy: -53.811 tors. eta vs tors. theta energy: -93.297 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: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1046.821018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.821018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.821018 (E_RNA) where: Base-Base interactions energy: -710.046 where: short stacking energy: -293.652 Base-Backbone interact. energy: -2.376 local terms energy: -334.399118 where: bonds (distance) C4'-P energy: -64.075 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -71.362 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -92.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -980.880493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.880493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.880493 (E_RNA) where: Base-Base interactions energy: -658.763 where: short stacking energy: -280.255 Base-Backbone interact. energy: -2.573 local terms energy: -319.544675 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -63.533 flat angles C4'-P-C4' energy: -68.848 flat angles P-C4'-P energy: -54.242 tors. eta vs tors. theta energy: -79.334 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -891.414114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.414114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.414114 (E_RNA) where: Base-Base interactions energy: -603.071 where: short stacking energy: -272.814 Base-Backbone interact. energy: -0.536 local terms energy: -287.806911 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -69.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -841.238147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.238147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.238147 (E_RNA) where: Base-Base interactions energy: -586.516 where: short stacking energy: -249.553 Base-Backbone interact. energy: -0.045 local terms energy: -254.676778 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -794.597172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.597172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.597172 (E_RNA) where: Base-Base interactions energy: -537.392 where: short stacking energy: -225.356 Base-Backbone interact. energy: -0.735 local terms energy: -256.469821 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -783.437450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.437450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.437450 (E_RNA) where: Base-Base interactions energy: -510.419 where: short stacking energy: -237.922 Base-Backbone interact. energy: 0.014 local terms energy: -273.032374 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -69.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -625.053512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.053512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.053512 (E_RNA) where: Base-Base interactions energy: -410.316 where: short stacking energy: -188.056 Base-Backbone interact. energy: 2.014 local terms energy: -216.751533 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -37.203 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -476.960529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.960529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.960529 (E_RNA) where: Base-Base interactions energy: -265.893 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.457 local terms energy: -210.610869 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -323.223012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.223012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.223012 (E_RNA) where: Base-Base interactions energy: -135.420 where: short stacking energy: -96.052 Base-Backbone interact. energy: 0.366 local terms energy: -188.169012 where: bonds (distance) C4'-P energy: -58.339 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: 1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1081.760255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.760255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.760255 (E_RNA) where: Base-Base interactions energy: -761.031 where: short stacking energy: -314.381 Base-Backbone interact. energy: 2.521 local terms energy: -323.250296 where: bonds (distance) C4'-P energy: -57.789 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -69.401 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -92.984 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: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1033.963729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.963729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.963729 (E_RNA) where: Base-Base interactions energy: -714.122 where: short stacking energy: -304.995 Base-Backbone interact. energy: -2.730 local terms energy: -317.112387 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -68.153 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -90.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -987.480021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.480021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.480021 (E_RNA) where: Base-Base interactions energy: -671.307 where: short stacking energy: -298.713 Base-Backbone interact. energy: -0.302 local terms energy: -315.870521 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -68.063 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -88.810 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: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -940.415908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.415908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.415908 (E_RNA) where: Base-Base interactions energy: -656.517 where: short stacking energy: -269.413 Base-Backbone interact. energy: -1.328 local terms energy: -282.570966 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -76.777 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: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -879.326459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.326459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.326459 (E_RNA) where: Base-Base interactions energy: -607.105 where: short stacking energy: -259.330 Base-Backbone interact. energy: -2.474 local terms energy: -269.748041 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -64.523 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -72.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -839.981788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.981788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.981788 (E_RNA) where: Base-Base interactions energy: -569.301 where: short stacking energy: -241.579 Base-Backbone interact. energy: -0.043 local terms energy: -270.637473 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -45.342 tors. eta vs tors. theta energy: -63.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -735.244639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.244639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.244639 (E_RNA) where: Base-Base interactions energy: -510.167 where: short stacking energy: -200.459 Base-Backbone interact. energy: -0.708 local terms energy: -224.369797 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -645.583576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.583576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.583576 (E_RNA) where: Base-Base interactions energy: -445.008 where: short stacking energy: -213.858 Base-Backbone interact. energy: -1.973 local terms energy: -198.602747 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -503.007067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.007067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.007067 (E_RNA) where: Base-Base interactions energy: -296.021 where: short stacking energy: -158.499 Base-Backbone interact. energy: -2.023 local terms energy: -204.962831 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -342.446227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.446227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.446227 (E_RNA) where: Base-Base interactions energy: -164.848 where: short stacking energy: -104.127 Base-Backbone interact. energy: -1.012 local terms energy: -176.585497 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -24.895 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: 429 Temperature: 0.900000 Total energy: -1097.050402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.050402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.050402 (E_RNA) where: Base-Base interactions energy: -786.328 where: short stacking energy: -334.309 Base-Backbone interact. energy: -2.003 local terms energy: -308.719214 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -69.845 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -92.883 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1041.643246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.643246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.643246 (E_RNA) where: Base-Base interactions energy: -734.694 where: short stacking energy: -312.438 Base-Backbone interact. energy: -3.544 local terms energy: -303.405781 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -66.806 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -86.105 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: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -980.949431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.949431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.949431 (E_RNA) where: Base-Base interactions energy: -655.491 where: short stacking energy: -298.269 Base-Backbone interact. energy: -0.138 local terms energy: -325.320229 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -68.784 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -85.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -890.007705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.007705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.007705 (E_RNA) where: Base-Base interactions energy: -623.880 where: short stacking energy: -259.000 Base-Backbone interact. energy: -3.312 local terms energy: -262.815765 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -65.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -909.771446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.771446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.771446 (E_RNA) where: Base-Base interactions energy: -611.554 where: short stacking energy: -255.972 Base-Backbone interact. energy: -3.762 local terms energy: -294.455089 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -70.790 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -70.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -809.904392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.904392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.904392 (E_RNA) where: Base-Base interactions energy: -554.760 where: short stacking energy: -235.827 Base-Backbone interact. energy: -1.204 local terms energy: -253.940296 where: bonds (distance) C4'-P energy: -58.289 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -60.052 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -54.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -737.329178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.329178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.329178 (E_RNA) where: Base-Base interactions energy: -523.272 where: short stacking energy: -229.804 Base-Backbone interact. energy: -0.977 local terms energy: -213.080273 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -590.713795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.713795 (E_RNA) where: Base-Base interactions energy: -362.733 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.555 local terms energy: -227.425939 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -30.163 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: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -498.695481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.695481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.695481 (E_RNA) where: Base-Base interactions energy: -303.117 where: short stacking energy: -123.759 Base-Backbone interact. energy: 2.872 local terms energy: -198.450886 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -28.047 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: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -311.097481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.097481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.097481 (E_RNA) where: Base-Base interactions energy: -133.520 where: short stacking energy: -81.633 Base-Backbone interact. energy: 0.459 local terms energy: -178.036924 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -21.892 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: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1100.006848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.006848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.006848 (E_RNA) where: Base-Base interactions energy: -775.903 where: short stacking energy: -330.901 Base-Backbone interact. energy: -1.524 local terms energy: -322.579989 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -99.414 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: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1016.368518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.368518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.368518 (E_RNA) where: Base-Base interactions energy: -703.240 where: short stacking energy: -309.222 Base-Backbone interact. energy: -2.946 local terms energy: -310.182498 where: bonds (distance) C4'-P energy: -61.160 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -67.159 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -83.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -984.679041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.679041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.679041 (E_RNA) where: Base-Base interactions energy: -675.366 where: short stacking energy: -302.323 Base-Backbone interact. energy: -1.959 local terms energy: -307.354202 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -61.016 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -84.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -890.669667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.669667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.669667 (E_RNA) where: Base-Base interactions energy: -619.348 where: short stacking energy: -270.787 Base-Backbone interact. energy: -0.972 local terms energy: -270.349644 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -64.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -890.402871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.402871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.402871 (E_RNA) where: Base-Base interactions energy: -606.711 where: short stacking energy: -244.488 Base-Backbone interact. energy: -1.831 local terms energy: -281.860869 where: bonds (distance) C4'-P energy: -58.432 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -68.871 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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -837.131155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.131155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.131155 (E_RNA) where: Base-Base interactions energy: -564.852 where: short stacking energy: -243.364 Base-Backbone interact. energy: -0.829 local terms energy: -271.450530 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -65.750 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -62.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -754.514441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.514441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.514441 (E_RNA) where: Base-Base interactions energy: -506.911 where: short stacking energy: -221.807 Base-Backbone interact. energy: -2.000 local terms energy: -245.603906 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -62.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -596.422224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.422224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.422224 (E_RNA) where: Base-Base interactions energy: -382.181 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.971 local terms energy: -213.270429 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -486.675445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.675445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.675445 (E_RNA) where: Base-Base interactions energy: -292.745 where: short stacking energy: -147.707 Base-Backbone interact. energy: -1.219 local terms energy: -192.712023 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -21.547 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: 430 Temperature: 1.350000 Total energy: -319.298229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.298229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.298229 (E_RNA) where: Base-Base interactions energy: -139.645 where: short stacking energy: -76.076 Base-Backbone interact. energy: -0.646 local terms energy: -179.006934 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: 8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1095.012808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.012808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.012808 (E_RNA) where: Base-Base interactions energy: -767.175 where: short stacking energy: -317.250 Base-Backbone interact. energy: -0.684 local terms energy: -327.154146 where: bonds (distance) C4'-P energy: -60.834 bonds (distance) P-C4' energy: -62.535 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -90.355 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1012.891281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.891281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.891281 (E_RNA) where: Base-Base interactions energy: -682.821 where: short stacking energy: -311.668 Base-Backbone interact. energy: -1.712 local terms energy: -328.358250 where: bonds (distance) C4'-P energy: -57.512 bonds (distance) P-C4' energy: -64.138 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -48.428 tors. eta vs tors. theta energy: -91.313 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: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1022.874571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.874571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.874571 (E_RNA) where: Base-Base interactions energy: -724.141 where: short stacking energy: -304.505 Base-Backbone interact. energy: -3.107 local terms energy: -295.626158 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -90.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -914.935828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.935828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.935828 (E_RNA) where: Base-Base interactions energy: -647.138 where: short stacking energy: -254.295 Base-Backbone interact. energy: -3.006 local terms energy: -264.791442 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -62.899 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: 431 Temperature: 1.100000 Total energy: -848.882546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.882546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.882546 (E_RNA) where: Base-Base interactions energy: -594.085 where: short stacking energy: -248.452 Base-Backbone interact. energy: 1.179 local terms energy: -255.976421 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -65.275 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: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -838.947488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.947488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.947488 (E_RNA) where: Base-Base interactions energy: -564.307 where: short stacking energy: -232.997 Base-Backbone interact. energy: -1.116 local terms energy: -273.524176 where: bonds (distance) C4'-P energy: -63.535 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -763.360605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.360605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.360605 (E_RNA) where: Base-Base interactions energy: -521.051 where: short stacking energy: -215.847 Base-Backbone interact. energy: 3.579 local terms energy: -245.888707 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -641.491831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.491831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.491831 (E_RNA) where: Base-Base interactions energy: -425.906 where: short stacking energy: -198.648 Base-Backbone interact. energy: -0.693 local terms energy: -214.893601 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -35.417 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: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -491.697333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.697333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.697333 (E_RNA) where: Base-Base interactions energy: -283.937 where: short stacking energy: -131.604 Base-Backbone interact. energy: 0.376 local terms energy: -208.136781 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -24.633 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: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -332.051378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.051378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.051378 (E_RNA) where: Base-Base interactions energy: -166.680 where: short stacking energy: -107.438 Base-Backbone interact. energy: -2.393 local terms energy: -162.978172 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: 4.827 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: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1101.054458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.054458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.054458 (E_RNA) where: Base-Base interactions energy: -770.337 where: short stacking energy: -321.289 Base-Backbone interact. energy: 2.798 local terms energy: -333.515369 where: bonds (distance) C4'-P energy: -63.024 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -68.024 flat angles P-C4'-P energy: -47.386 tors. eta vs tors. theta energy: -94.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1004.939132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.939132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.939132 (E_RNA) where: Base-Base interactions energy: -690.432 where: short stacking energy: -318.687 Base-Backbone interact. energy: -1.389 local terms energy: -313.117844 where: bonds (distance) C4'-P energy: -57.915 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -65.819 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -86.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1007.490852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.490852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.490852 (E_RNA) where: Base-Base interactions energy: -701.883 where: short stacking energy: -298.335 Base-Backbone interact. energy: -1.762 local terms energy: -303.845807 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -63.486 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -91.850 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: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -915.078298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.078298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.078298 (E_RNA) where: Base-Base interactions energy: -626.367 where: short stacking energy: -257.849 Base-Backbone interact. energy: -2.395 local terms energy: -286.316531 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -46.926 tors. eta vs tors. theta energy: -71.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -851.482213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.482213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.482213 (E_RNA) where: Base-Base interactions energy: -576.349 where: short stacking energy: -252.610 Base-Backbone interact. energy: -0.794 local terms energy: -274.339065 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -63.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -879.327301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.327301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.327301 (E_RNA) where: Base-Base interactions energy: -615.912 where: short stacking energy: -262.346 Base-Backbone interact. energy: -0.680 local terms energy: -262.734786 where: bonds (distance) C4'-P energy: -58.802 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -747.573396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.573396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.573396 (E_RNA) where: Base-Base interactions energy: -510.212 where: short stacking energy: -214.632 Base-Backbone interact. energy: -0.961 local terms energy: -236.400502 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -576.090232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.090232 (E_RNA) where: Base-Base interactions energy: -346.233 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.996 local terms energy: -228.861174 where: bonds (distance) C4'-P energy: -61.099 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -511.496370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.496370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.496370 (E_RNA) where: Base-Base interactions energy: -320.082 where: short stacking energy: -150.278 Base-Backbone interact. energy: -1.627 local terms energy: -189.787917 where: bonds (distance) C4'-P energy: -57.191 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -290.850764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.850764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.850764 (E_RNA) where: Base-Base interactions energy: -121.918 where: short stacking energy: -80.312 Base-Backbone interact. energy: -1.475 local terms energy: -167.457953 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: 9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1083.009532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.009532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.009532 (E_RNA) where: Base-Base interactions energy: -763.448 where: short stacking energy: -316.492 Base-Backbone interact. energy: 0.067 local terms energy: -319.628907 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -68.293 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -81.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1050.693025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.693025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.693025 (E_RNA) where: Base-Base interactions energy: -712.238 where: short stacking energy: -326.329 Base-Backbone interact. energy: -2.371 local terms energy: -336.084259 where: bonds (distance) C4'-P energy: -60.568 bonds (distance) P-C4' energy: -64.662 flat angles C4'-P-C4' energy: -71.132 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -96.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1011.671378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.671378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.671378 (E_RNA) where: Base-Base interactions energy: -693.114 where: short stacking energy: -295.104 Base-Backbone interact. energy: -2.258 local terms energy: -316.299176 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -90.618 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -882.891416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.891416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.891416 (E_RNA) where: Base-Base interactions energy: -599.733 where: short stacking energy: -258.739 Base-Backbone interact. energy: -1.394 local terms energy: -281.764991 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -63.898 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -68.493 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: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -853.856759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.856759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.856759 (E_RNA) where: Base-Base interactions energy: -583.763 where: short stacking energy: -270.236 Base-Backbone interact. energy: 0.656 local terms energy: -270.749632 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -67.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -884.073293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.073293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.073293 (E_RNA) where: Base-Base interactions energy: -603.821 where: short stacking energy: -234.545 Base-Backbone interact. energy: -1.871 local terms energy: -278.381292 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -66.527 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -61.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -739.989084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.989084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.989084 (E_RNA) where: Base-Base interactions energy: -490.096 where: short stacking energy: -196.874 Base-Backbone interact. energy: -4.040 local terms energy: -245.853565 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -47.489 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: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -568.730105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.730105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.730105 (E_RNA) where: Base-Base interactions energy: -362.789 where: short stacking energy: -155.539 Base-Backbone interact. energy: 1.768 local terms energy: -207.709600 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -540.039436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.039436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.039436 (E_RNA) where: Base-Base interactions energy: -310.652 where: short stacking energy: -141.730 Base-Backbone interact. energy: 1.070 local terms energy: -230.457405 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -305.657203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.657203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.657203 (E_RNA) where: Base-Base interactions energy: -137.444 where: short stacking energy: -97.355 Base-Backbone interact. energy: 0.839 local terms energy: -169.051993 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -0.464 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: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1101.375931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.375931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.375931 (E_RNA) where: Base-Base interactions energy: -775.862 where: short stacking energy: -321.675 Base-Backbone interact. energy: -3.364 local terms energy: -322.149847 where: bonds (distance) C4'-P energy: -57.280 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -62.924 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -87.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1008.803228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.803228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.803228 (E_RNA) where: Base-Base interactions energy: -680.492 where: short stacking energy: -308.851 Base-Backbone interact. energy: -2.010 local terms energy: -326.301613 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -64.540 flat angles C4'-P-C4' energy: -76.131 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -90.726 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: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1022.755152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.755152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.755152 (E_RNA) where: Base-Base interactions energy: -704.924 where: short stacking energy: -294.423 Base-Backbone interact. energy: -0.054 local terms energy: -317.776364 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -68.892 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -88.381 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -891.421713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.421713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.421713 (E_RNA) where: Base-Base interactions energy: -610.850 where: short stacking energy: -276.772 Base-Backbone interact. energy: -1.390 local terms energy: -279.182092 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -46.185 tors. eta vs tors. theta energy: -70.523 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -914.752355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.752355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.752355 (E_RNA) where: Base-Base interactions energy: -633.367 where: short stacking energy: -268.330 Base-Backbone interact. energy: -0.128 local terms energy: -281.256933 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -74.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -825.088869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.088869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.088869 (E_RNA) where: Base-Base interactions energy: -560.947 where: short stacking energy: -222.731 Base-Backbone interact. energy: -3.155 local terms energy: -260.986969 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -762.756367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.756367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.756367 (E_RNA) where: Base-Base interactions energy: -511.459 where: short stacking energy: -224.632 Base-Backbone interact. energy: -0.494 local terms energy: -250.803200 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -66.232 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -56.350 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: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -578.974046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.974046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974046 (E_RNA) where: Base-Base interactions energy: -367.037 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.728 local terms energy: -211.209437 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -567.616857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.616857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616857 (E_RNA) where: Base-Base interactions energy: -365.662 where: short stacking energy: -169.301 Base-Backbone interact. energy: -2.533 local terms energy: -199.421756 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -301.826591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.826591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.826591 (E_RNA) where: Base-Base interactions energy: -134.501 where: short stacking energy: -86.271 Base-Backbone interact. energy: -1.775 local terms energy: -165.550839 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1091.110869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.110869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.110869 (E_RNA) where: Base-Base interactions energy: -764.249 where: short stacking energy: -307.911 Base-Backbone interact. energy: -2.074 local terms energy: -324.788176 where: bonds (distance) C4'-P energy: -58.701 bonds (distance) P-C4' energy: -58.044 flat angles C4'-P-C4' energy: -74.060 flat angles P-C4'-P energy: -47.514 tors. eta vs tors. theta energy: -86.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1003.484558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.484558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.484558 (E_RNA) where: Base-Base interactions energy: -679.111 where: short stacking energy: -314.397 Base-Backbone interact. energy: 1.569 local terms energy: -325.942346 where: bonds (distance) C4'-P energy: -63.259 bonds (distance) P-C4' energy: -63.463 flat angles C4'-P-C4' energy: -66.360 flat angles P-C4'-P energy: -49.921 tors. eta vs tors. theta energy: -82.939 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: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1021.507483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.507483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.507483 (E_RNA) where: Base-Base interactions energy: -711.868 where: short stacking energy: -309.057 Base-Backbone interact. energy: -6.372 local terms energy: -303.267014 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -64.511 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -91.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -955.077009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.077009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.077009 (E_RNA) where: Base-Base interactions energy: -664.825 where: short stacking energy: -275.373 Base-Backbone interact. energy: -1.315 local terms energy: -288.937204 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -65.490 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -76.010 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: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -867.396424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.396424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.396424 (E_RNA) where: Base-Base interactions energy: -581.200 where: short stacking energy: -252.196 Base-Backbone interact. energy: -0.359 local terms energy: -285.838039 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -53.554 tors. eta vs tors. theta energy: -66.067 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -825.140820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.140820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.140820 (E_RNA) where: Base-Base interactions energy: -559.700 where: short stacking energy: -233.858 Base-Backbone interact. energy: -1.185 local terms energy: -264.255451 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -62.722 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -746.904743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.904743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.904743 (E_RNA) where: Base-Base interactions energy: -496.372 where: short stacking energy: -206.118 Base-Backbone interact. energy: 0.628 local terms energy: -251.160443 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -595.518193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.518193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.518193 (E_RNA) where: Base-Base interactions energy: -384.626 where: short stacking energy: -162.948 Base-Backbone interact. energy: 0.800 local terms energy: -211.692371 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -544.345457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.345457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.345457 (E_RNA) where: Base-Base interactions energy: -355.415 where: short stacking energy: -144.091 Base-Backbone interact. energy: 0.182 local terms energy: -189.112805 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -12.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -326.025913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.025913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.025913 (E_RNA) where: Base-Base interactions energy: -155.198 where: short stacking energy: -91.331 Base-Backbone interact. energy: -0.834 local terms energy: -169.994480 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1078.374199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.374199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.374199 (E_RNA) where: Base-Base interactions energy: -761.491 where: short stacking energy: -292.550 Base-Backbone interact. energy: -1.067 local terms energy: -315.816864 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -63.985 flat angles C4'-P-C4' energy: -73.193 flat angles P-C4'-P energy: -53.218 tors. eta vs tors. theta energy: -77.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1014.929192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.929192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.929192 (E_RNA) where: Base-Base interactions energy: -684.727 where: short stacking energy: -306.259 Base-Backbone interact. energy: -2.758 local terms energy: -327.443420 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -73.629 flat angles P-C4'-P energy: -55.640 tors. eta vs tors. theta energy: -90.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -999.755836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.755836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.755836 (E_RNA) where: Base-Base interactions energy: -695.754 where: short stacking energy: -290.143 Base-Backbone interact. energy: -1.569 local terms energy: -302.433549 where: bonds (distance) C4'-P energy: -61.620 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -80.041 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: 436 Temperature: 1.050000 Total energy: -998.181570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.181570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.181570 (E_RNA) where: Base-Base interactions energy: -696.383 where: short stacking energy: -305.230 Base-Backbone interact. energy: -4.889 local terms energy: -296.909635 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -89.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -828.614519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.614519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.614519 (E_RNA) where: Base-Base interactions energy: -555.066 where: short stacking energy: -236.265 Base-Backbone interact. energy: 1.851 local terms energy: -275.398987 where: bonds (distance) C4'-P energy: -61.378 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -58.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -799.430393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.430393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.430393 (E_RNA) where: Base-Base interactions energy: -528.086 where: short stacking energy: -229.191 Base-Backbone interact. energy: -1.920 local terms energy: -269.424025 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -752.121475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.121475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.121475 (E_RNA) where: Base-Base interactions energy: -511.510 where: short stacking energy: -229.047 Base-Backbone interact. energy: -1.016 local terms energy: -239.595652 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -55.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -630.784683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.784683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.784683 (E_RNA) where: Base-Base interactions energy: -399.639 where: short stacking energy: -167.473 Base-Backbone interact. energy: -1.586 local terms energy: -229.560119 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -63.675 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -555.932131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.932131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.932131 (E_RNA) where: Base-Base interactions energy: -360.274 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.206 local terms energy: -195.452233 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -320.408126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.408126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.408126 (E_RNA) where: Base-Base interactions energy: -159.138 where: short stacking energy: -98.395 Base-Backbone interact. energy: -1.122 local terms energy: -160.148042 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -57.184 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -20.313 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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1085.358540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.358540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.358540 (E_RNA) where: Base-Base interactions energy: -758.918 where: short stacking energy: -317.940 Base-Backbone interact. energy: -1.137 local terms energy: -325.303228 where: bonds (distance) C4'-P energy: -65.343 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -45.352 tors. eta vs tors. theta energy: -85.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1005.956261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.956261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.956261 (E_RNA) where: Base-Base interactions energy: -681.726 where: short stacking energy: -316.132 Base-Backbone interact. energy: -0.310 local terms energy: -323.920305 where: bonds (distance) C4'-P energy: -62.442 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -66.901 flat angles P-C4'-P energy: -46.743 tors. eta vs tors. theta energy: -88.680 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: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -972.457112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.457112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.457112 (E_RNA) where: Base-Base interactions energy: -682.849 where: short stacking energy: -279.360 Base-Backbone interact. energy: -0.707 local terms energy: -288.900901 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -83.326 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: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -987.141151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.141151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.141151 (E_RNA) where: Base-Base interactions energy: -680.023 where: short stacking energy: -282.728 Base-Backbone interact. energy: -3.990 local terms energy: -303.128216 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -63.437 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -84.495 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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -862.639843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.639843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.639843 (E_RNA) where: Base-Base interactions energy: -585.581 where: short stacking energy: -245.887 Base-Backbone interact. energy: 0.282 local terms energy: -277.341162 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -47.043 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -794.117388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.117388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.117388 (E_RNA) where: Base-Base interactions energy: -543.625 where: short stacking energy: -209.130 Base-Backbone interact. energy: -3.325 local terms energy: -247.167549 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -738.530038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.530038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.530038 (E_RNA) where: Base-Base interactions energy: -484.083 where: short stacking energy: -201.379 Base-Backbone interact. energy: -0.340 local terms energy: -254.107611 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -564.565456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.565456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.565456 (E_RNA) where: Base-Base interactions energy: -344.301 where: short stacking energy: -153.473 Base-Backbone interact. energy: -2.046 local terms energy: -218.217891 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -25.249 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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -540.967958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.967958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.967958 (E_RNA) where: Base-Base interactions energy: -329.483 where: short stacking energy: -146.295 Base-Backbone interact. energy: -1.684 local terms energy: -209.801594 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -299.142435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.142435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.142435 (E_RNA) where: Base-Base interactions energy: -149.463 where: short stacking energy: -97.510 Base-Backbone interact. energy: 0.989 local terms energy: -150.669267 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: 8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1094.327815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.327815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.327815 (E_RNA) where: Base-Base interactions energy: -763.301 where: short stacking energy: -307.590 Base-Backbone interact. energy: -1.197 local terms energy: -329.829747 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -71.568 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -85.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -996.073228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.073228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.073228 (E_RNA) where: Base-Base interactions energy: -675.924 where: short stacking energy: -323.813 Base-Backbone interact. energy: -3.026 local terms energy: -317.123156 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -91.278 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: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -993.127442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.127442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.127442 (E_RNA) where: Base-Base interactions energy: -689.401 where: short stacking energy: -280.139 Base-Backbone interact. energy: -2.568 local terms energy: -301.158102 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -81.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -977.918971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.918971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.918971 (E_RNA) where: Base-Base interactions energy: -669.047 where: short stacking energy: -276.813 Base-Backbone interact. energy: -1.689 local terms energy: -307.183458 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -61.634 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -49.746 tors. eta vs tors. theta energy: -72.871 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: 438 Temperature: 1.100000 Total energy: -858.549543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.549543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.549543 (E_RNA) where: Base-Base interactions energy: -573.751 where: short stacking energy: -247.717 Base-Backbone interact. energy: -1.816 local terms energy: -282.982570 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -65.871 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -45.490 tors. eta vs tors. theta energy: -63.235 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: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -784.649184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.649184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.649184 (E_RNA) where: Base-Base interactions energy: -512.210 where: short stacking energy: -216.192 Base-Backbone interact. energy: -0.752 local terms energy: -271.686960 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -757.782547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.782547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.782547 (E_RNA) where: Base-Base interactions energy: -480.838 where: short stacking energy: -215.940 Base-Backbone interact. energy: -1.295 local terms energy: -275.649768 where: bonds (distance) C4'-P energy: -65.228 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -527.792335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.792335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.792335 (E_RNA) where: Base-Base interactions energy: -335.600 where: short stacking energy: -155.279 Base-Backbone interact. energy: 2.292 local terms energy: -194.484471 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -575.061422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.061422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.061422 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -172.177 Base-Backbone interact. energy: -1.863 local terms energy: -206.551508 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -36.578 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: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -313.024801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.024801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.024801 (E_RNA) where: Base-Base interactions energy: -140.781 where: short stacking energy: -91.747 Base-Backbone interact. energy: -0.518 local terms energy: -171.725733 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1098.341962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.341962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.341962 (E_RNA) where: Base-Base interactions energy: -771.827 where: short stacking energy: -321.238 Base-Backbone interact. energy: -2.532 local terms energy: -323.983102 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -72.336 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -92.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1004.342806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.342806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.342806 (E_RNA) where: Base-Base interactions energy: -680.114 where: short stacking energy: -306.527 Base-Backbone interact. energy: 3.782 local terms energy: -328.011530 where: bonds (distance) C4'-P energy: -57.760 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -75.404 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -91.816 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: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1002.615154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.615154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.615154 (E_RNA) where: Base-Base interactions energy: -706.288 where: short stacking energy: -306.657 Base-Backbone interact. energy: -2.282 local terms energy: -294.045484 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -91.224 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -969.020052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.020052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.020052 (E_RNA) where: Base-Base interactions energy: -676.049 where: short stacking energy: -279.138 Base-Backbone interact. energy: -0.789 local terms energy: -292.181993 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -43.879 tors. eta vs tors. theta energy: -81.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -890.126807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.126807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.126807 (E_RNA) where: Base-Base interactions energy: -617.718 where: short stacking energy: -277.771 Base-Backbone interact. energy: 0.683 local terms energy: -273.091767 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -70.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -780.059414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.059414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.059414 (E_RNA) where: Base-Base interactions energy: -535.540 where: short stacking energy: -226.851 Base-Backbone interact. energy: -1.414 local terms energy: -243.106030 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -58.381 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -738.171424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.171424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.171424 (E_RNA) where: Base-Base interactions energy: -491.932 where: short stacking energy: -221.446 Base-Backbone interact. energy: 1.835 local terms energy: -248.074743 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -623.681747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.681747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.681747 (E_RNA) where: Base-Base interactions energy: -402.561 where: short stacking energy: -174.636 Base-Backbone interact. energy: -1.843 local terms energy: -219.277780 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -506.175307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.175307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.175307 (E_RNA) where: Base-Base interactions energy: -330.425 where: short stacking energy: -143.812 Base-Backbone interact. energy: 0.945 local terms energy: -176.695743 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -57.756 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -24.815 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: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -295.027641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.027641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.027641 (E_RNA) where: Base-Base interactions energy: -132.285 where: short stacking energy: -88.376 Base-Backbone interact. energy: -1.874 local terms energy: -160.868814 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -23.470 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: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1088.793746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.793746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.793746 (E_RNA) where: Base-Base interactions energy: -767.080 where: short stacking energy: -324.677 Base-Backbone interact. energy: -0.673 local terms energy: -321.041610 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -70.005 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -88.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1008.011375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.011375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.011375 (E_RNA) where: Base-Base interactions energy: -682.724 where: short stacking energy: -307.936 Base-Backbone interact. energy: 2.348 local terms energy: -327.635038 where: bonds (distance) C4'-P energy: -66.440 bonds (distance) P-C4' energy: -59.357 flat angles C4'-P-C4' energy: -65.901 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -91.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -993.475213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.475213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.475213 (E_RNA) where: Base-Base interactions energy: -695.028 where: short stacking energy: -296.564 Base-Backbone interact. energy: -2.288 local terms energy: -296.159024 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -86.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -945.732927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.732927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.732927 (E_RNA) where: Base-Base interactions energy: -665.595 where: short stacking energy: -268.221 Base-Backbone interact. energy: -3.110 local terms energy: -277.028098 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -878.161924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.161924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.161924 (E_RNA) where: Base-Base interactions energy: -609.614 where: short stacking energy: -272.166 Base-Backbone interact. energy: 5.614 local terms energy: -274.162368 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -73.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -777.588885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.588885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.588885 (E_RNA) where: Base-Base interactions energy: -534.522 where: short stacking energy: -240.309 Base-Backbone interact. energy: -0.640 local terms energy: -242.427682 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -724.249587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.249587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.249587 (E_RNA) where: Base-Base interactions energy: -482.028 where: short stacking energy: -194.545 Base-Backbone interact. energy: -0.860 local terms energy: -241.361615 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -62.488 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -553.412205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.412205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.412205 (E_RNA) where: Base-Base interactions energy: -337.453 where: short stacking energy: -151.073 Base-Backbone interact. energy: -1.411 local terms energy: -214.548721 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -554.026813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.026813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.026813 (E_RNA) where: Base-Base interactions energy: -356.193 where: short stacking energy: -154.165 Base-Backbone interact. energy: 0.145 local terms energy: -197.979600 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -314.020018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.020018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.020018 (E_RNA) where: Base-Base interactions energy: -166.560 where: short stacking energy: -96.987 Base-Backbone interact. energy: 0.031 local terms energy: -147.490163 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: 0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1088.303808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.303808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.303808 (E_RNA) where: Base-Base interactions energy: -769.888 where: short stacking energy: -331.638 Base-Backbone interact. energy: -0.435 local terms energy: -317.981517 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -63.979 flat angles C4'-P-C4' energy: -73.915 flat angles P-C4'-P energy: -48.320 tors. eta vs tors. theta energy: -86.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1030.951117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.951117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.951117 (E_RNA) where: Base-Base interactions energy: -705.477 where: short stacking energy: -308.411 Base-Backbone interact. energy: -2.162 local terms energy: -323.312295 where: bonds (distance) C4'-P energy: -60.868 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -69.185 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -90.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1006.019382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.019382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.019382 (E_RNA) where: Base-Base interactions energy: -682.548 where: short stacking energy: -306.542 Base-Backbone interact. energy: -0.965 local terms energy: -322.506739 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -66.566 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -46.528 tors. eta vs tors. theta energy: -87.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -951.886981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.886981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.886981 (E_RNA) where: Base-Base interactions energy: -665.544 where: short stacking energy: -279.256 Base-Backbone interact. energy: -1.397 local terms energy: -284.945596 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -68.268 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -74.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -863.569591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.569591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.569591 (E_RNA) where: Base-Base interactions energy: -588.460 where: short stacking energy: -239.630 Base-Backbone interact. energy: 0.391 local terms energy: -275.500535 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -63.660 flat angles C4'-P-C4' energy: -65.694 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -69.548 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: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -794.456197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.456197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.456197 (E_RNA) where: Base-Base interactions energy: -539.568 where: short stacking energy: -228.353 Base-Backbone interact. energy: -3.012 local terms energy: -251.876420 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -56.680 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: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -747.792320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.792320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.792320 (E_RNA) where: Base-Base interactions energy: -521.454 where: short stacking energy: -230.006 Base-Backbone interact. energy: -0.559 local terms energy: -225.779536 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -589.918175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.918175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.918175 (E_RNA) where: Base-Base interactions energy: -348.444 where: short stacking energy: -161.182 Base-Backbone interact. energy: -1.815 local terms energy: -239.658956 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -43.870 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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -526.079831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.079831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.079831 (E_RNA) where: Base-Base interactions energy: -342.201 where: short stacking energy: -156.058 Base-Backbone interact. energy: -2.081 local terms energy: -181.798318 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -323.996245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.996245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.996245 (E_RNA) where: Base-Base interactions energy: -135.158 where: short stacking energy: -91.808 Base-Backbone interact. energy: -1.113 local terms energy: -187.725369 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1037.615738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.615738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.615738 (E_RNA) where: Base-Base interactions energy: -703.698 where: short stacking energy: -307.093 Base-Backbone interact. energy: -2.737 local terms energy: -331.180300 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -64.674 flat angles C4'-P-C4' energy: -75.978 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -84.484 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: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1067.099501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.099501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.099501 (E_RNA) where: Base-Base interactions energy: -753.081 where: short stacking energy: -296.810 Base-Backbone interact. energy: -3.657 local terms energy: -310.361040 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -66.247 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -87.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -971.239071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.239071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.239071 (E_RNA) where: Base-Base interactions energy: -670.056 where: short stacking energy: -298.930 Base-Backbone interact. energy: 0.129 local terms energy: -301.312408 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -65.514 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -84.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -935.144921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.144921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.144921 (E_RNA) where: Base-Base interactions energy: -647.606 where: short stacking energy: -261.549 Base-Backbone interact. energy: -0.744 local terms energy: -286.794365 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -68.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -867.833997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.833997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.833997 (E_RNA) where: Base-Base interactions energy: -603.377 where: short stacking energy: -239.831 Base-Backbone interact. energy: -1.768 local terms energy: -262.689102 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -63.816 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -59.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -806.704207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.704207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.704207 (E_RNA) where: Base-Base interactions energy: -540.193 where: short stacking energy: -234.029 Base-Backbone interact. energy: 0.051 local terms energy: -266.561958 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -58.022 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -57.684 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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -786.163963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.163963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.163963 (E_RNA) where: Base-Base interactions energy: -539.463 where: short stacking energy: -256.050 Base-Backbone interact. energy: 0.491 local terms energy: -247.191640 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -60.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -591.228932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.228932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.228932 (E_RNA) where: Base-Base interactions energy: -373.639 where: short stacking energy: -179.675 Base-Backbone interact. energy: -0.367 local terms energy: -217.222747 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -515.344266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.344266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.344266 (E_RNA) where: Base-Base interactions energy: -323.627 where: short stacking energy: -131.470 Base-Backbone interact. energy: -1.327 local terms energy: -190.390704 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -15.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -322.669690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.669690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.669690 (E_RNA) where: Base-Base interactions energy: -126.147 where: short stacking energy: -81.220 Base-Backbone interact. energy: -1.499 local terms energy: -195.024152 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1017.953229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.953229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.953229 (E_RNA) where: Base-Base interactions energy: -700.997 where: short stacking energy: -308.569 Base-Backbone interact. energy: -1.390 local terms energy: -315.566153 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -66.663 flat angles P-C4'-P energy: -48.640 tors. eta vs tors. theta energy: -91.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1066.871027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.871027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.871027 (E_RNA) where: Base-Base interactions energy: -745.023 where: short stacking energy: -307.264 Base-Backbone interact. energy: -1.297 local terms energy: -320.550839 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -66.134 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -86.577 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: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -974.818540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.818540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.818540 (E_RNA) where: Base-Base interactions energy: -667.370 where: short stacking energy: -292.311 Base-Backbone interact. energy: -1.143 local terms energy: -306.304814 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -58.571 flat angles C4'-P-C4' energy: -64.209 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -82.821 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: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -930.779539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.779539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.779539 (E_RNA) where: Base-Base interactions energy: -664.053 where: short stacking energy: -269.365 Base-Backbone interact. energy: -0.378 local terms energy: -266.348327 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -74.010 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: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -867.660542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.660542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.660542 (E_RNA) where: Base-Base interactions energy: -602.742 where: short stacking energy: -253.390 Base-Backbone interact. energy: -1.212 local terms energy: -263.707085 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -65.827 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -61.261 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: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -781.345158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.345158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.345158 (E_RNA) where: Base-Base interactions energy: -515.148 where: short stacking energy: -202.500 Base-Backbone interact. energy: -2.977 local terms energy: -263.219823 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -60.369 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -745.051453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.051453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.051453 (E_RNA) where: Base-Base interactions energy: -517.147 where: short stacking energy: -233.988 Base-Backbone interact. energy: 0.072 local terms energy: -227.976224 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -593.114723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.114723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.114723 (E_RNA) where: Base-Base interactions energy: -356.185 where: short stacking energy: -165.823 Base-Backbone interact. energy: 0.835 local terms energy: -237.764642 where: bonds (distance) C4'-P energy: -61.388 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -30.822 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: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -490.432208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.432208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.432208 (E_RNA) where: Base-Base interactions energy: -285.984 where: short stacking energy: -118.048 Base-Backbone interact. energy: 3.728 local terms energy: -208.176405 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -327.194394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.194394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.194394 (E_RNA) where: Base-Base interactions energy: -179.708 where: short stacking energy: -103.036 Base-Backbone interact. energy: 0.468 local terms energy: -147.954784 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: 4.744 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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1089.856914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.856914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.856914 (E_RNA) where: Base-Base interactions energy: -770.314 where: short stacking energy: -304.586 Base-Backbone interact. energy: -1.216 local terms energy: -318.326750 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -66.737 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -93.281 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: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1018.634410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.634410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.634410 (E_RNA) where: Base-Base interactions energy: -694.445 where: short stacking energy: -307.541 Base-Backbone interact. energy: -2.813 local terms energy: -321.376061 where: bonds (distance) C4'-P energy: -65.830 bonds (distance) P-C4' energy: -62.571 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -87.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -970.936027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.936027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.936027 (E_RNA) where: Base-Base interactions energy: -659.121 where: short stacking energy: -293.365 Base-Backbone interact. energy: -2.496 local terms energy: -309.318721 where: bonds (distance) C4'-P energy: -57.527 bonds (distance) P-C4' energy: -63.109 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -89.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -942.721109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.721109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.721109 (E_RNA) where: Base-Base interactions energy: -652.889 where: short stacking energy: -294.237 Base-Backbone interact. energy: -0.281 local terms energy: -289.550993 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -87.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -887.836432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.836432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.836432 (E_RNA) where: Base-Base interactions energy: -615.130 where: short stacking energy: -256.601 Base-Backbone interact. energy: 0.842 local terms energy: -273.548660 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -74.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -840.722083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.722083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.722083 (E_RNA) where: Base-Base interactions energy: -594.881 where: short stacking energy: -250.398 Base-Backbone interact. energy: 1.127 local terms energy: -246.968742 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -729.241213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.241213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.241213 (E_RNA) where: Base-Base interactions energy: -481.833 where: short stacking energy: -206.517 Base-Backbone interact. energy: -0.298 local terms energy: -247.110754 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -64.018 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -52.959 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: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -588.369454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.369454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.369454 (E_RNA) where: Base-Base interactions energy: -371.836 where: short stacking energy: -170.651 Base-Backbone interact. energy: 0.150 local terms energy: -216.683708 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -466.630249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.630249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.630249 (E_RNA) where: Base-Base interactions energy: -266.449 where: short stacking energy: -130.356 Base-Backbone interact. energy: 3.007 local terms energy: -203.188905 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -279.712564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.712564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.712564 (E_RNA) where: Base-Base interactions energy: -109.792 where: short stacking energy: -65.334 Base-Backbone interact. energy: -2.144 local terms energy: -167.776581 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -28.545 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: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1088.842317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.842317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.842317 (E_RNA) where: Base-Base interactions energy: -771.496 where: short stacking energy: -321.380 Base-Backbone interact. energy: -1.027 local terms energy: -316.319016 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -68.105 flat angles P-C4'-P energy: -48.933 tors. eta vs tors. theta energy: -90.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1030.772146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.772146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.772146 (E_RNA) where: Base-Base interactions energy: -731.750 where: short stacking energy: -317.245 Base-Backbone interact. energy: -2.075 local terms energy: -296.947008 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -69.178 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -94.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -972.425526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.425526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.425526 (E_RNA) where: Base-Base interactions energy: -670.088 where: short stacking energy: -285.533 Base-Backbone interact. energy: -3.167 local terms energy: -299.170308 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -71.079 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -87.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -898.075378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.075378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.075378 (E_RNA) where: Base-Base interactions energy: -629.229 where: short stacking energy: -272.684 Base-Backbone interact. energy: 0.506 local terms energy: -269.352206 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -59.698 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -71.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -925.714894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.714894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.714894 (E_RNA) where: Base-Base interactions energy: -620.864 where: short stacking energy: -283.304 Base-Backbone interact. energy: -0.977 local terms energy: -303.874357 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -67.210 flat angles P-C4'-P energy: -46.850 tors. eta vs tors. theta energy: -83.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -729.366941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.366941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.366941 (E_RNA) where: Base-Base interactions energy: -474.623 where: short stacking energy: -195.692 Base-Backbone interact. energy: -0.894 local terms energy: -253.850008 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -61.961 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -768.198479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.198479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.198479 (E_RNA) where: Base-Base interactions energy: -522.112 where: short stacking energy: -209.812 Base-Backbone interact. energy: -0.507 local terms energy: -245.579528 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -51.048 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: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -572.309378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.309378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309378 (E_RNA) where: Base-Base interactions energy: -353.917 where: short stacking energy: -158.933 Base-Backbone interact. energy: -1.545 local terms energy: -216.847017 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -465.605068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.605068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.605068 (E_RNA) where: Base-Base interactions energy: -290.623 where: short stacking energy: -126.573 Base-Backbone interact. energy: -2.734 local terms energy: -172.248404 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -303.168733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.168733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.168733 (E_RNA) where: Base-Base interactions energy: -139.367 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.297 local terms energy: -163.504424 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1093.850952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.850952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.850952 (E_RNA) where: Base-Base interactions energy: -769.759 where: short stacking energy: -323.825 Base-Backbone interact. energy: -1.930 local terms energy: -322.161879 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -67.590 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -85.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1009.813490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.813490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.813490 (E_RNA) where: Base-Base interactions energy: -670.438 where: short stacking energy: -294.972 Base-Backbone interact. energy: -0.220 local terms energy: -339.156020 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -72.745 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -90.304 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -959.993600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.993600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.993600 (E_RNA) where: Base-Base interactions energy: -670.975 where: short stacking energy: -271.747 Base-Backbone interact. energy: -0.953 local terms energy: -288.065931 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -905.942268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.942268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.942268 (E_RNA) where: Base-Base interactions energy: -601.136 where: short stacking energy: -258.908 Base-Backbone interact. energy: -0.526 local terms energy: -304.279976 where: bonds (distance) C4'-P energy: -65.475 bonds (distance) P-C4' energy: -65.141 flat angles C4'-P-C4' energy: -66.615 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -921.633459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.633459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.633459 (E_RNA) where: Base-Base interactions energy: -609.658 where: short stacking energy: -255.784 Base-Backbone interact. energy: 2.895 local terms energy: -314.871069 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -83.609 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: 446 Temperature: 1.150000 Total energy: -754.799090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.799090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.799090 (E_RNA) where: Base-Base interactions energy: -501.524 where: short stacking energy: -220.849 Base-Backbone interact. energy: -0.124 local terms energy: -253.150665 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -53.297 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: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -722.425744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.425744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.425744 (E_RNA) where: Base-Base interactions energy: -491.839 where: short stacking energy: -197.398 Base-Backbone interact. energy: 0.737 local terms energy: -231.323599 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -64.899 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -611.812572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.812572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.812572 (E_RNA) where: Base-Base interactions energy: -402.708 where: short stacking energy: -180.950 Base-Backbone interact. energy: -0.995 local terms energy: -208.109341 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -45.733 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: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -450.202120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.202120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.202120 (E_RNA) where: Base-Base interactions energy: -257.903 where: short stacking energy: -122.979 Base-Backbone interact. energy: -1.300 local terms energy: -190.999068 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -15.392 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: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -281.066919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.066919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.066919 (E_RNA) where: Base-Base interactions energy: -106.164 where: short stacking energy: -89.385 Base-Backbone interact. energy: -0.907 local terms energy: -173.996330 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1084.361148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.361148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.361148 (E_RNA) where: Base-Base interactions energy: -757.353 where: short stacking energy: -319.010 Base-Backbone interact. energy: -1.813 local terms energy: -325.195042 where: bonds (distance) C4'-P energy: -65.623 bonds (distance) P-C4' energy: -61.001 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -91.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1034.010384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.010384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.010384 (E_RNA) where: Base-Base interactions energy: -711.224 where: short stacking energy: -308.238 Base-Backbone interact. energy: -4.390 local terms energy: -318.397226 where: bonds (distance) C4'-P energy: -59.171 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -67.504 flat angles P-C4'-P energy: -46.692 tors. eta vs tors. theta energy: -92.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -930.061653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.061653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.061653 (E_RNA) where: Base-Base interactions energy: -666.875 where: short stacking energy: -268.993 Base-Backbone interact. energy: -2.579 local terms energy: -260.607885 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -68.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -924.930279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.930279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.930279 (E_RNA) where: Base-Base interactions energy: -630.461 where: short stacking energy: -272.458 Base-Backbone interact. energy: -0.188 local terms energy: -294.281649 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -64.452 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -81.987 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: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -903.170746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.170746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.170746 (E_RNA) where: Base-Base interactions energy: -622.904 where: short stacking energy: -267.346 Base-Backbone interact. energy: -0.752 local terms energy: -279.514165 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -66.788 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -47.670 tors. eta vs tors. theta energy: -65.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -776.552520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.552520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.552520 (E_RNA) where: Base-Base interactions energy: -533.781 where: short stacking energy: -230.054 Base-Backbone interact. energy: -1.580 local terms energy: -241.191451 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -60.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -695.541676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.541676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.541676 (E_RNA) where: Base-Base interactions energy: -466.744 where: short stacking energy: -201.639 Base-Backbone interact. energy: 2.350 local terms energy: -231.147908 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -552.180346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.180346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.180346 (E_RNA) where: Base-Base interactions energy: -337.620 where: short stacking energy: -151.071 Base-Backbone interact. energy: 0.078 local terms energy: -214.638143 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -446.921260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.921260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.921260 (E_RNA) where: Base-Base interactions energy: -229.021 where: short stacking energy: -116.479 Base-Backbone interact. energy: -1.023 local terms energy: -216.876844 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -248.314040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.314040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.314040 (E_RNA) where: Base-Base interactions energy: -87.845 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.039 local terms energy: -160.430538 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: 8.262 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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1086.172537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.172537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.172537 (E_RNA) where: Base-Base interactions energy: -765.508 where: short stacking energy: -321.256 Base-Backbone interact. energy: 1.400 local terms energy: -322.064169 where: bonds (distance) C4'-P energy: -63.579 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -93.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1016.086034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.086034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.086034 (E_RNA) where: Base-Base interactions energy: -688.164 where: short stacking energy: -303.696 Base-Backbone interact. energy: -3.692 local terms energy: -324.229500 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -67.548 flat angles C4'-P-C4' energy: -63.562 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -92.760 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: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -991.569675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.569675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.569675 (E_RNA) where: Base-Base interactions energy: -686.210 where: short stacking energy: -281.990 Base-Backbone interact. energy: -3.097 local terms energy: -302.262085 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -66.717 flat angles C4'-P-C4' energy: -63.055 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -76.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -916.051598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.051598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.051598 (E_RNA) where: Base-Base interactions energy: -624.953 where: short stacking energy: -280.046 Base-Backbone interact. energy: -0.913 local terms energy: -290.185747 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -77.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -889.252635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.252635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.252635 (E_RNA) where: Base-Base interactions energy: -613.970 where: short stacking energy: -269.727 Base-Backbone interact. energy: 0.208 local terms energy: -275.490623 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -68.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -819.755934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.755934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.755934 (E_RNA) where: Base-Base interactions energy: -563.250 where: short stacking energy: -245.059 Base-Backbone interact. energy: -0.853 local terms energy: -255.653407 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -710.601671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.601671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.601671 (E_RNA) where: Base-Base interactions energy: -479.701 where: short stacking energy: -195.434 Base-Backbone interact. energy: 2.092 local terms energy: -232.993248 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -65.094 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -47.423 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: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -576.828052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.828052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828052 (E_RNA) where: Base-Base interactions energy: -357.028 where: short stacking energy: -164.374 Base-Backbone interact. energy: 0.052 local terms energy: -219.851925 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -458.516181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.516181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.516181 (E_RNA) where: Base-Base interactions energy: -259.704 where: short stacking energy: -143.323 Base-Backbone interact. energy: 0.068 local terms energy: -198.880402 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -266.544139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.544139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.544139 (E_RNA) where: Base-Base interactions energy: -99.756 where: short stacking energy: -56.288 Base-Backbone interact. energy: -1.040 local terms energy: -165.748041 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: 5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1090.509727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.509727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.509727 (E_RNA) where: Base-Base interactions energy: -776.447 where: short stacking energy: -330.279 Base-Backbone interact. energy: -1.806 local terms energy: -312.257184 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -62.730 flat angles P-C4'-P energy: -50.180 tors. eta vs tors. theta energy: -90.780 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: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1012.632957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.632957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.632957 (E_RNA) where: Base-Base interactions energy: -699.042 where: short stacking energy: -309.878 Base-Backbone interact. energy: -3.194 local terms energy: -310.396675 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -92.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -963.715084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.715084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.715084 (E_RNA) where: Base-Base interactions energy: -671.184 where: short stacking energy: -276.828 Base-Backbone interact. energy: -1.917 local terms energy: -290.613764 where: bonds (distance) C4'-P energy: -60.849 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -77.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -940.583946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.583946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.583946 (E_RNA) where: Base-Base interactions energy: -671.358 where: short stacking energy: -288.803 Base-Backbone interact. energy: -1.523 local terms energy: -267.702959 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -80.506 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: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -848.658397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.658397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.658397 (E_RNA) where: Base-Base interactions energy: -576.332 where: short stacking energy: -250.394 Base-Backbone interact. energy: -2.774 local terms energy: -269.552726 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -63.425 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -64.331 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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -853.974118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.974118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.974118 (E_RNA) where: Base-Base interactions energy: -590.122 where: short stacking energy: -244.577 Base-Backbone interact. energy: -1.149 local terms energy: -262.702774 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -60.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -722.321577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.321577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.321577 (E_RNA) where: Base-Base interactions energy: -478.927 where: short stacking energy: -229.195 Base-Backbone interact. energy: -1.286 local terms energy: -242.108778 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -53.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -552.540558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.540558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.540558 (E_RNA) where: Base-Base interactions energy: -338.126 where: short stacking energy: -163.127 Base-Backbone interact. energy: 2.314 local terms energy: -216.729218 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -423.031262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.031262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.031262 (E_RNA) where: Base-Base interactions energy: -238.335 where: short stacking energy: -121.315 Base-Backbone interact. energy: -2.751 local terms energy: -181.945799 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -6.972 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: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -266.403538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.403538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.403538 (E_RNA) where: Base-Base interactions energy: -97.653 where: short stacking energy: -69.941 Base-Backbone interact. energy: 0.185 local terms energy: -168.934866 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: 8.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1087.143090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.143090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.143090 (E_RNA) where: Base-Base interactions energy: -765.692 where: short stacking energy: -326.514 Base-Backbone interact. energy: 0.531 local terms energy: -321.982410 where: bonds (distance) C4'-P energy: -64.018 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -64.003 flat angles P-C4'-P energy: -50.588 tors. eta vs tors. theta energy: -89.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1028.636826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.636826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.636826 (E_RNA) where: Base-Base interactions energy: -703.236 where: short stacking energy: -307.699 Base-Backbone interact. energy: -5.783 local terms energy: -319.617802 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -96.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -973.758892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.758892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.758892 (E_RNA) where: Base-Base interactions energy: -680.221 where: short stacking energy: -290.937 Base-Backbone interact. energy: -1.862 local terms energy: -291.675734 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -79.983 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: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -928.795773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.795773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.795773 (E_RNA) where: Base-Base interactions energy: -638.855 where: short stacking energy: -277.405 Base-Backbone interact. energy: -0.983 local terms energy: -288.957132 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -66.175 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -75.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -898.976815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.976815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.976815 (E_RNA) where: Base-Base interactions energy: -613.241 where: short stacking energy: -250.596 Base-Backbone interact. energy: -2.307 local terms energy: -283.429457 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -60.626 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -67.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -840.776948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.776948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.776948 (E_RNA) where: Base-Base interactions energy: -592.357 where: short stacking energy: -263.350 Base-Backbone interact. energy: 0.771 local terms energy: -249.190557 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -730.618728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.618728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.618728 (E_RNA) where: Base-Base interactions energy: -488.256 where: short stacking energy: -209.374 Base-Backbone interact. energy: -0.986 local terms energy: -241.376280 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -62.122 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -566.192352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.192352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.192352 (E_RNA) where: Base-Base interactions energy: -353.140 where: short stacking energy: -186.933 Base-Backbone interact. energy: -0.975 local terms energy: -212.076763 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -400.823540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.823540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.823540 (E_RNA) where: Base-Base interactions energy: -217.718 where: short stacking energy: -103.306 Base-Backbone interact. energy: -0.649 local terms energy: -182.455898 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -62.461 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -29.151 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: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -265.273125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.273125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.273125 (E_RNA) where: Base-Base interactions energy: -94.203 where: short stacking energy: -56.153 Base-Backbone interact. energy: 1.676 local terms energy: -172.745749 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1081.513080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.513080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.513080 (E_RNA) where: Base-Base interactions energy: -756.526 where: short stacking energy: -318.614 Base-Backbone interact. energy: -3.440 local terms energy: -321.547002 where: bonds (distance) C4'-P energy: -58.292 bonds (distance) P-C4' energy: -66.388 flat angles C4'-P-C4' energy: -71.886 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -88.398 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: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1042.655808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.655808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.655808 (E_RNA) where: Base-Base interactions energy: -709.779 where: short stacking energy: -303.913 Base-Backbone interact. energy: -0.299 local terms energy: -332.577326 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -59.727 flat angles C4'-P-C4' energy: -72.666 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -96.832 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: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -957.550478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.550478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.550478 (E_RNA) where: Base-Base interactions energy: -691.279 where: short stacking energy: -275.570 Base-Backbone interact. energy: -2.480 local terms energy: -263.791892 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -67.269 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -939.567553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.567553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.567553 (E_RNA) where: Base-Base interactions energy: -662.212 where: short stacking energy: -276.122 Base-Backbone interact. energy: 0.713 local terms energy: -278.069170 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -69.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -915.533345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.533345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.533345 (E_RNA) where: Base-Base interactions energy: -629.264 where: short stacking energy: -264.665 Base-Backbone interact. energy: -1.731 local terms energy: -284.538464 where: bonds (distance) C4'-P energy: -59.429 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -62.475 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -68.447 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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -826.749592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.749592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.749592 (E_RNA) where: Base-Base interactions energy: -565.705 where: short stacking energy: -236.896 Base-Backbone interact. energy: -0.726 local terms energy: -260.319087 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -64.140 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -710.074425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.074425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.074425 (E_RNA) where: Base-Base interactions energy: -475.566 where: short stacking energy: -213.190 Base-Backbone interact. energy: 1.234 local terms energy: -235.743339 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -563.297547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.297547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.297547 (E_RNA) where: Base-Base interactions energy: -328.440 where: short stacking energy: -159.623 Base-Backbone interact. energy: -2.226 local terms energy: -232.631744 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -451.416336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.416336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.416336 (E_RNA) where: Base-Base interactions energy: -271.126 where: short stacking energy: -118.130 Base-Backbone interact. energy: 3.087 local terms energy: -183.378146 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -22.316 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -297.461018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.461018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.461018 (E_RNA) where: Base-Base interactions energy: -130.368 where: short stacking energy: -76.063 Base-Backbone interact. energy: -2.956 local terms energy: -164.137738 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: 4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1063.300968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.300968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.300968 (E_RNA) where: Base-Base interactions energy: -730.216 where: short stacking energy: -332.992 Base-Backbone interact. energy: -0.211 local terms energy: -332.874592 where: bonds (distance) C4'-P energy: -59.933 bonds (distance) P-C4' energy: -61.033 flat angles C4'-P-C4' energy: -71.423 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -94.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1073.529851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.529851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.529851 (E_RNA) where: Base-Base interactions energy: -753.488 where: short stacking energy: -317.964 Base-Backbone interact. energy: -3.158 local terms energy: -316.883581 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -67.787 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -96.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -944.932620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.932620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.932620 (E_RNA) where: Base-Base interactions energy: -630.879 where: short stacking energy: -273.881 Base-Backbone interact. energy: -1.551 local terms energy: -312.502334 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -69.125 flat angles C4'-P-C4' energy: -70.427 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -74.293 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: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -950.679089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.679089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.679089 (E_RNA) where: Base-Base interactions energy: -665.689 where: short stacking energy: -269.565 Base-Backbone interact. energy: -2.733 local terms energy: -282.257244 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -70.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -902.331770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.331770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.331770 (E_RNA) where: Base-Base interactions energy: -603.958 where: short stacking energy: -266.723 Base-Backbone interact. energy: -1.667 local terms energy: -296.707374 where: bonds (distance) C4'-P energy: -63.169 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -75.001 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: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -860.857704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.857704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.857704 (E_RNA) where: Base-Base interactions energy: -573.057 where: short stacking energy: -233.260 Base-Backbone interact. energy: -0.636 local terms energy: -287.164082 where: bonds (distance) C4'-P energy: -57.698 bonds (distance) P-C4' energy: -60.845 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -68.378 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: 452 Temperature: 1.200000 Total energy: -744.695262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.695262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.695262 (E_RNA) where: Base-Base interactions energy: -503.995 where: short stacking energy: -218.398 Base-Backbone interact. energy: -0.549 local terms energy: -240.151172 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -517.791714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.791714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.791714 (E_RNA) where: Base-Base interactions energy: -320.105 where: short stacking energy: -153.642 Base-Backbone interact. energy: 5.434 local terms energy: -203.120529 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -404.299058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.299058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.299058 (E_RNA) where: Base-Base interactions energy: -223.333 where: short stacking energy: -104.792 Base-Backbone interact. energy: -3.333 local terms energy: -177.632955 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -29.059 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -276.561883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.561883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.561883 (E_RNA) where: Base-Base interactions energy: -128.546 where: short stacking energy: -72.489 Base-Backbone interact. energy: -0.227 local terms energy: -147.788352 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -28.374 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: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1041.691915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.691915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.691915 (E_RNA) where: Base-Base interactions energy: -729.414 where: short stacking energy: -306.285 Base-Backbone interact. energy: -1.001 local terms energy: -311.277138 where: bonds (distance) C4'-P energy: -59.249 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -62.345 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -91.843 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: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1080.467161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.467161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.467161 (E_RNA) where: Base-Base interactions energy: -770.798 where: short stacking energy: -312.765 Base-Backbone interact. energy: -1.623 local terms energy: -308.045435 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -50.755 tors. eta vs tors. theta energy: -87.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -963.715996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.715996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.715996 (E_RNA) where: Base-Base interactions energy: -655.600 where: short stacking energy: -279.079 Base-Backbone interact. energy: -1.657 local terms energy: -306.459299 where: bonds (distance) C4'-P energy: -60.242 bonds (distance) P-C4' energy: -64.296 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -75.985 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: 453 Temperature: 1.050000 Total energy: -987.996819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.996819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.996819 (E_RNA) where: Base-Base interactions energy: -690.540 where: short stacking energy: -292.588 Base-Backbone interact. energy: -1.254 local terms energy: -296.202508 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -66.987 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -79.431 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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -924.714805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.714805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.714805 (E_RNA) where: Base-Base interactions energy: -643.338 where: short stacking energy: -277.747 Base-Backbone interact. energy: -1.510 local terms energy: -279.866984 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -76.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -864.434490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.434490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.434490 (E_RNA) where: Base-Base interactions energy: -598.510 where: short stacking energy: -245.039 Base-Backbone interact. energy: -0.663 local terms energy: -265.261812 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -60.371 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -728.326554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.326554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.326554 (E_RNA) where: Base-Base interactions energy: -473.344 where: short stacking energy: -199.497 Base-Backbone interact. energy: -2.148 local terms energy: -252.834269 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -47.338 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -587.285196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.285196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.285196 (E_RNA) where: Base-Base interactions energy: -382.904 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.254 local terms energy: -204.127169 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -29.790 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: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -445.575269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.575269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.575269 (E_RNA) where: Base-Base interactions energy: -239.565 where: short stacking energy: -139.025 Base-Backbone interact. energy: -0.223 local terms energy: -205.787212 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -29.625 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: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -249.725052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.725052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.725052 (E_RNA) where: Base-Base interactions energy: -76.194 where: short stacking energy: -62.103 Base-Backbone interact. energy: 2.209 local terms energy: -175.740134 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -30.656 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: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1116.954478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.954478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.954478 (E_RNA) where: Base-Base interactions energy: -773.733 where: short stacking energy: -321.324 Base-Backbone interact. energy: -3.058 local terms energy: -340.162786 where: bonds (distance) C4'-P energy: -64.768 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -70.549 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -92.377 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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1029.143688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.143688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.143688 (E_RNA) where: Base-Base interactions energy: -708.621 where: short stacking energy: -315.783 Base-Backbone interact. energy: 0.078 local terms energy: -320.601017 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -62.790 flat angles C4'-P-C4' energy: -68.591 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -91.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -980.320060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.320060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.320060 (E_RNA) where: Base-Base interactions energy: -670.878 where: short stacking energy: -289.132 Base-Backbone interact. energy: -1.005 local terms energy: -308.437218 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -65.314 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -43.070 tors. eta vs tors. theta energy: -83.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -965.193257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.193257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.193257 (E_RNA) where: Base-Base interactions energy: -682.092 where: short stacking energy: -277.020 Base-Backbone interact. energy: -0.089 local terms energy: -283.011947 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -68.196 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -74.599 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -922.613183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.613183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.613183 (E_RNA) where: Base-Base interactions energy: -646.977 where: short stacking energy: -265.833 Base-Backbone interact. energy: -1.097 local terms energy: -274.539694 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -75.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -853.478102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.478102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.478102 (E_RNA) where: Base-Base interactions energy: -597.127 where: short stacking energy: -252.410 Base-Backbone interact. energy: -2.348 local terms energy: -254.002318 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -62.458 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: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -725.679671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.679671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.679671 (E_RNA) where: Base-Base interactions energy: -475.840 where: short stacking energy: -209.741 Base-Backbone interact. energy: -2.155 local terms energy: -247.684570 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -60.480 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -591.990987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.990987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990987 (E_RNA) where: Base-Base interactions energy: -351.660 where: short stacking energy: -146.123 Base-Backbone interact. energy: -1.636 local terms energy: -238.695067 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -66.397 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -457.267190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.267190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.267190 (E_RNA) where: Base-Base interactions energy: -271.183 where: short stacking energy: -128.250 Base-Backbone interact. energy: 4.755 local terms energy: -190.839174 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -250.376587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.376587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.376587 (E_RNA) where: Base-Base interactions energy: -121.617 where: short stacking energy: -58.830 Base-Backbone interact. energy: -1.258 local terms energy: -127.501094 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: 10.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1100.967790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.967790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.967790 (E_RNA) where: Base-Base interactions energy: -778.669 where: short stacking energy: -334.088 Base-Backbone interact. energy: -2.821 local terms energy: -319.477270 where: bonds (distance) C4'-P energy: -60.972 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -89.648 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: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1007.516105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.516105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.516105 (E_RNA) where: Base-Base interactions energy: -690.813 where: short stacking energy: -300.440 Base-Backbone interact. energy: -2.683 local terms energy: -314.020263 where: bonds (distance) C4'-P energy: -62.113 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -67.162 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -84.114 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: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1005.163639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.163639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.163639 (E_RNA) where: Base-Base interactions energy: -699.380 where: short stacking energy: -302.581 Base-Backbone interact. energy: -4.360 local terms energy: -301.424422 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -88.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -945.449338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.449338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.449338 (E_RNA) where: Base-Base interactions energy: -661.443 where: short stacking energy: -285.358 Base-Backbone interact. energy: -1.208 local terms energy: -282.798566 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -73.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -901.023994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.023994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.023994 (E_RNA) where: Base-Base interactions energy: -618.138 where: short stacking energy: -261.464 Base-Backbone interact. energy: -0.161 local terms energy: -282.724727 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -59.040 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -69.091 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -831.140355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.140355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.140355 (E_RNA) where: Base-Base interactions energy: -551.991 where: short stacking energy: -254.390 Base-Backbone interact. energy: -1.419 local terms energy: -277.730336 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -73.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -703.443136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.443136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.443136 (E_RNA) where: Base-Base interactions energy: -464.897 where: short stacking energy: -192.739 Base-Backbone interact. energy: 0.949 local terms energy: -239.495522 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -41.815 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: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -582.705858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.705858 (E_RNA) where: Base-Base interactions energy: -357.037 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.439 local terms energy: -225.230181 where: bonds (distance) C4'-P energy: -62.872 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -436.881201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.881201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.881201 (E_RNA) where: Base-Base interactions energy: -235.638 where: short stacking energy: -124.710 Base-Backbone interact. energy: -0.921 local terms energy: -200.322808 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -281.323687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.323687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.323687 (E_RNA) where: Base-Base interactions energy: -101.931 where: short stacking energy: -81.386 Base-Backbone interact. energy: -0.856 local terms energy: -178.536886 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -32.311 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: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1105.563974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.563974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.563974 (E_RNA) where: Base-Base interactions energy: -774.724 where: short stacking energy: -322.718 Base-Backbone interact. energy: -1.922 local terms energy: -328.917820 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -95.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1000.274180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.274180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.274180 (E_RNA) where: Base-Base interactions energy: -680.112 where: short stacking energy: -303.818 Base-Backbone interact. energy: -1.219 local terms energy: -318.943106 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -67.944 flat angles C4'-P-C4' energy: -69.822 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -86.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1002.187090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.187090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.187090 (E_RNA) where: Base-Base interactions energy: -681.632 where: short stacking energy: -291.892 Base-Backbone interact. energy: -1.050 local terms energy: -319.505198 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -61.508 flat angles C4'-P-C4' energy: -72.298 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -86.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -973.614170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.614170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.614170 (E_RNA) where: Base-Base interactions energy: -673.510 where: short stacking energy: -284.160 Base-Backbone interact. energy: -3.059 local terms energy: -297.045776 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -79.951 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -844.601895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.601895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.601895 (E_RNA) where: Base-Base interactions energy: -558.268 where: short stacking energy: -256.500 Base-Backbone interact. energy: -2.896 local terms energy: -283.437517 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -70.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -877.236176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.236176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.236176 (E_RNA) where: Base-Base interactions energy: -593.924 where: short stacking energy: -241.054 Base-Backbone interact. energy: -2.555 local terms energy: -280.757723 where: bonds (distance) C4'-P energy: -65.473 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -67.090 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: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -709.448497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.448497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.448497 (E_RNA) where: Base-Base interactions energy: -457.400 where: short stacking energy: -201.335 Base-Backbone interact. energy: -0.830 local terms energy: -251.218906 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -47.219 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -575.867549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.867549 (E_RNA) where: Base-Base interactions energy: -366.038 where: short stacking energy: -166.245 Base-Backbone interact. energy: -1.091 local terms energy: -208.738152 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -463.354842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.354842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.354842 (E_RNA) where: Base-Base interactions energy: -272.702 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.329 local terms energy: -190.323424 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -22.929 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: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -290.557811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.557811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.557811 (E_RNA) where: Base-Base interactions energy: -116.461 where: short stacking energy: -82.593 Base-Backbone interact. energy: -2.814 local terms energy: -171.282825 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: 9.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1091.737310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.737310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.737310 (E_RNA) where: Base-Base interactions energy: -770.347 where: short stacking energy: -316.265 Base-Backbone interact. energy: -0.685 local terms energy: -320.705722 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -59.466 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -92.080 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: 457 Temperature: 0.950000 Total energy: -1001.021889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.021889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.021889 (E_RNA) where: Base-Base interactions energy: -689.852 where: short stacking energy: -299.634 Base-Backbone interact. energy: -1.129 local terms energy: -310.040940 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -68.659 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -81.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -997.918993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.918993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.918993 (E_RNA) where: Base-Base interactions energy: -691.531 where: short stacking energy: -309.186 Base-Backbone interact. energy: -4.521 local terms energy: -301.866921 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -62.826 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -86.771 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: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -960.673819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.673819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.673819 (E_RNA) where: Base-Base interactions energy: -671.741 where: short stacking energy: -291.934 Base-Backbone interact. energy: -2.697 local terms energy: -286.235816 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -63.921 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -78.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -826.198283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.198283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.198283 (E_RNA) where: Base-Base interactions energy: -560.339 where: short stacking energy: -252.997 Base-Backbone interact. energy: 0.861 local terms energy: -266.719544 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -72.103 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: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -893.434409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.434409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.434409 (E_RNA) where: Base-Base interactions energy: -620.066 where: short stacking energy: -262.504 Base-Backbone interact. energy: -0.123 local terms energy: -273.245470 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -74.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -688.527867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.527867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.527867 (E_RNA) where: Base-Base interactions energy: -453.947 where: short stacking energy: -193.414 Base-Backbone interact. energy: -0.110 local terms energy: -234.470900 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -603.029878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.029878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029878 (E_RNA) where: Base-Base interactions energy: -375.256 where: short stacking energy: -166.901 Base-Backbone interact. energy: 2.692 local terms energy: -230.465780 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -452.790188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.790188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.790188 (E_RNA) where: Base-Base interactions energy: -256.827 where: short stacking energy: -132.224 Base-Backbone interact. energy: 0.244 local terms energy: -196.206954 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -249.932521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.932521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.932521 (E_RNA) where: Base-Base interactions energy: -91.905 where: short stacking energy: -66.314 Base-Backbone interact. energy: -1.305 local terms energy: -156.721799 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -2.843 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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1091.184807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.184807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.184807 (E_RNA) where: Base-Base interactions energy: -766.734 where: short stacking energy: -325.324 Base-Backbone interact. energy: -1.487 local terms energy: -322.964004 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -63.696 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -96.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1006.404081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.404081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.404081 (E_RNA) where: Base-Base interactions energy: -698.375 where: short stacking energy: -288.232 Base-Backbone interact. energy: -1.284 local terms energy: -306.745438 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -61.187 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -45.102 tors. eta vs tors. theta energy: -82.591 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: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -989.070941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.070941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.070941 (E_RNA) where: Base-Base interactions energy: -691.249 where: short stacking energy: -274.602 Base-Backbone interact. energy: -2.531 local terms energy: -295.291479 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -68.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -967.277005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.277005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.277005 (E_RNA) where: Base-Base interactions energy: -666.453 where: short stacking energy: -292.263 Base-Backbone interact. energy: -0.168 local terms energy: -300.655409 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -58.158 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -93.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -940.263858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.263858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.263858 (E_RNA) where: Base-Base interactions energy: -644.522 where: short stacking energy: -283.087 Base-Backbone interact. energy: -1.968 local terms energy: -293.773437 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -79.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -834.444742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.444742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.444742 (E_RNA) where: Base-Base interactions energy: -556.050 where: short stacking energy: -265.741 Base-Backbone interact. energy: 3.039 local terms energy: -281.434341 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -67.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -691.408404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.408404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.408404 (E_RNA) where: Base-Base interactions energy: -457.963 where: short stacking energy: -203.338 Base-Backbone interact. energy: -1.152 local terms energy: -232.293413 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -602.160792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.160792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160792 (E_RNA) where: Base-Base interactions energy: -389.878 where: short stacking energy: -165.247 Base-Backbone interact. energy: 2.132 local terms energy: -214.415219 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -37.224 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: 458 Temperature: 1.300000 Total energy: -470.849452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.849452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.849452 (E_RNA) where: Base-Base interactions energy: -287.585 where: short stacking energy: -144.256 Base-Backbone interact. energy: -0.100 local terms energy: -183.164573 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -11.010 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: 458 Temperature: 1.350000 Total energy: -265.533567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.533567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.533567 (E_RNA) where: Base-Base interactions energy: -81.086 where: short stacking energy: -65.041 Base-Backbone interact. energy: -2.332 local terms energy: -182.116054 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1110.374043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.374043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.374043 (E_RNA) where: Base-Base interactions energy: -780.657 where: short stacking energy: -315.083 Base-Backbone interact. energy: -2.459 local terms energy: -327.258245 where: bonds (distance) C4'-P energy: -62.819 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -71.246 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -90.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -995.118974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.118974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.118974 (E_RNA) where: Base-Base interactions energy: -696.710 where: short stacking energy: -282.812 Base-Backbone interact. energy: -3.109 local terms energy: -295.299528 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -66.309 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -76.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -981.507010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.507010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.507010 (E_RNA) where: Base-Base interactions energy: -677.022 where: short stacking energy: -271.217 Base-Backbone interact. energy: -2.402 local terms energy: -302.082708 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -74.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -970.302907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.302907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.302907 (E_RNA) where: Base-Base interactions energy: -698.231 where: short stacking energy: -287.785 Base-Backbone interact. energy: -1.371 local terms energy: -270.700918 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -84.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -927.650872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.650872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.650872 (E_RNA) where: Base-Base interactions energy: -623.029 where: short stacking energy: -273.906 Base-Backbone interact. energy: -4.537 local terms energy: -300.085534 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -66.121 flat angles C4'-P-C4' energy: -65.052 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -77.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -833.408996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.408996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.408996 (E_RNA) where: Base-Base interactions energy: -553.653 where: short stacking energy: -259.772 Base-Backbone interact. energy: -0.250 local terms energy: -279.505540 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -79.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -674.430112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.430112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.430112 (E_RNA) where: Base-Base interactions energy: -449.168 where: short stacking energy: -199.635 Base-Backbone interact. energy: -0.523 local terms energy: -224.739801 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -530.608308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.608308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.608308 (E_RNA) where: Base-Base interactions energy: -321.744 where: short stacking energy: -163.092 Base-Backbone interact. energy: -1.091 local terms energy: -207.774127 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -57.553 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -621.073981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.073981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.073981 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -175.142 Base-Backbone interact. energy: 1.094 local terms energy: -204.810560 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -252.881072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.881072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.881072 (E_RNA) where: Base-Base interactions energy: -84.327 where: short stacking energy: -62.799 Base-Backbone interact. energy: 2.078 local terms energy: -170.632484 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: 7.356 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: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1104.137227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.137227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.137227 (E_RNA) where: Base-Base interactions energy: -785.299 where: short stacking energy: -328.663 Base-Backbone interact. energy: 0.412 local terms energy: -319.250630 where: bonds (distance) C4'-P energy: -66.056 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -64.086 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -94.678 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -999.649427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.649427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.649427 (E_RNA) where: Base-Base interactions energy: -680.196 where: short stacking energy: -297.493 Base-Backbone interact. energy: -3.633 local terms energy: -315.820692 where: bonds (distance) C4'-P energy: -67.794 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -79.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1006.871044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.871044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.871044 (E_RNA) where: Base-Base interactions energy: -706.596 where: short stacking energy: -276.784 Base-Backbone interact. energy: -0.994 local terms energy: -299.281659 where: bonds (distance) C4'-P energy: -65.662 bonds (distance) P-C4' energy: -65.040 flat angles C4'-P-C4' energy: -63.959 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -74.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -968.564360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.564360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.564360 (E_RNA) where: Base-Base interactions energy: -675.921 where: short stacking energy: -280.706 Base-Backbone interact. energy: -2.043 local terms energy: -290.600619 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -81.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -895.229524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.229524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.229524 (E_RNA) where: Base-Base interactions energy: -626.344 where: short stacking energy: -243.065 Base-Backbone interact. energy: -1.722 local terms energy: -267.163163 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -67.100 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: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -855.141457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.141457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.141457 (E_RNA) where: Base-Base interactions energy: -574.036 where: short stacking energy: -277.328 Base-Backbone interact. energy: -1.437 local terms energy: -279.669060 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -75.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -680.050704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.050704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.050704 (E_RNA) where: Base-Base interactions energy: -447.204 where: short stacking energy: -191.827 Base-Backbone interact. energy: 0.020 local terms energy: -232.866573 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -35.231 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: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -497.674297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.674297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.674297 (E_RNA) where: Base-Base interactions energy: -308.687 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.907 local terms energy: -188.080452 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -581.254796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.254796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.254796 (E_RNA) where: Base-Base interactions energy: -371.466 where: short stacking energy: -176.805 Base-Backbone interact. energy: 2.768 local terms energy: -212.556655 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -33.870 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: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -250.573795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.573795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.573795 (E_RNA) where: Base-Base interactions energy: -103.797 where: short stacking energy: -86.136 Base-Backbone interact. energy: 6.387 local terms energy: -153.164065 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: 8.166 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: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1101.951905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.951905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.951905 (E_RNA) where: Base-Base interactions energy: -773.806 where: short stacking energy: -316.786 Base-Backbone interact. energy: -3.189 local terms energy: -324.957675 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -63.938 flat angles C4'-P-C4' energy: -70.220 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -90.345 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: 461 Temperature: 0.950000 Total energy: -1011.714717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.714717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.714717 (E_RNA) where: Base-Base interactions energy: -684.603 where: short stacking energy: -313.205 Base-Backbone interact. energy: -2.350 local terms energy: -324.762281 where: bonds (distance) C4'-P energy: -65.108 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -69.728 flat angles P-C4'-P energy: -52.497 tors. eta vs tors. theta energy: -82.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -961.141837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.141837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.141837 (E_RNA) where: Base-Base interactions energy: -665.778 where: short stacking energy: -272.399 Base-Backbone interact. energy: -0.743 local terms energy: -294.621019 where: bonds (distance) C4'-P energy: -62.908 bonds (distance) P-C4' energy: -58.232 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -70.645 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: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -953.985931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.985931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.985931 (E_RNA) where: Base-Base interactions energy: -650.392 where: short stacking energy: -279.382 Base-Backbone interact. energy: -0.516 local terms energy: -303.077076 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -66.855 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -86.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -913.638116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.638116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.638116 (E_RNA) where: Base-Base interactions energy: -644.558 where: short stacking energy: -271.761 Base-Backbone interact. energy: -0.815 local terms energy: -268.265033 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -72.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -806.493891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.493891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.493891 (E_RNA) where: Base-Base interactions energy: -541.509 where: short stacking energy: -231.939 Base-Backbone interact. energy: -2.416 local terms energy: -262.569082 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -64.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -697.038485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.038485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.038485 (E_RNA) where: Base-Base interactions energy: -446.982 where: short stacking energy: -199.010 Base-Backbone interact. energy: 4.908 local terms energy: -254.964359 where: bonds (distance) C4'-P energy: -61.918 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -49.203 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: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -616.234462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.234462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.234462 (E_RNA) where: Base-Base interactions energy: -387.469 where: short stacking energy: -171.636 Base-Backbone interact. energy: -1.199 local terms energy: -227.567011 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -501.820635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.820635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.820635 (E_RNA) where: Base-Base interactions energy: -269.925 where: short stacking energy: -133.296 Base-Backbone interact. energy: -0.945 local terms energy: -230.950510 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -281.748541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.748541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.748541 (E_RNA) where: Base-Base interactions energy: -124.164 where: short stacking energy: -84.775 Base-Backbone interact. energy: 3.051 local terms energy: -160.635648 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -24.257 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: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1093.554840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.554840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.554840 (E_RNA) where: Base-Base interactions energy: -769.529 where: short stacking energy: -314.331 Base-Backbone interact. energy: -2.171 local terms energy: -321.855305 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -51.254 tors. eta vs tors. theta energy: -91.397 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: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -990.403852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.403852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.403852 (E_RNA) where: Base-Base interactions energy: -686.867 where: short stacking energy: -301.659 Base-Backbone interact. energy: -2.853 local terms energy: -300.683069 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -68.165 flat angles P-C4'-P energy: -44.386 tors. eta vs tors. theta energy: -83.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -987.586016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.586016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.586016 (E_RNA) where: Base-Base interactions energy: -693.004 where: short stacking energy: -287.387 Base-Backbone interact. energy: 1.237 local terms energy: -295.819059 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -62.082 flat angles C4'-P-C4' energy: -65.322 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -80.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -942.261919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.261919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.261919 (E_RNA) where: Base-Base interactions energy: -647.865 where: short stacking energy: -268.644 Base-Backbone interact. energy: -2.322 local terms energy: -292.074673 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -52.071 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -868.629039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.629039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.629039 (E_RNA) where: Base-Base interactions energy: -584.671 where: short stacking energy: -266.435 Base-Backbone interact. energy: -0.895 local terms energy: -283.063298 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -74.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -868.379731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.379731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.379731 (E_RNA) where: Base-Base interactions energy: -624.468 where: short stacking energy: -258.879 Base-Backbone interact. energy: -0.613 local terms energy: -243.298849 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -61.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -678.361508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.361508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.361508 (E_RNA) where: Base-Base interactions energy: -449.127 where: short stacking energy: -186.515 Base-Backbone interact. energy: -0.131 local terms energy: -229.102688 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -601.907539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.907539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.907539 (E_RNA) where: Base-Base interactions energy: -380.458 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.554 local terms energy: -220.894938 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -473.522494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.522494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.522494 (E_RNA) where: Base-Base interactions energy: -275.505 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.015 local terms energy: -198.002819 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -263.715307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.715307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.715307 (E_RNA) where: Base-Base interactions energy: -109.790 where: short stacking energy: -76.744 Base-Backbone interact. energy: 0.353 local terms energy: -154.278553 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: 3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1097.923679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.923679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.923679 (E_RNA) where: Base-Base interactions energy: -771.659 where: short stacking energy: -317.884 Base-Backbone interact. energy: -2.452 local terms energy: -323.812060 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -63.415 flat angles C4'-P-C4' energy: -71.110 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -89.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1011.946260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.946260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.946260 (E_RNA) where: Base-Base interactions energy: -697.165 where: short stacking energy: -307.844 Base-Backbone interact. energy: -0.549 local terms energy: -314.232679 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -57.712 flat angles C4'-P-C4' energy: -66.824 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -85.919 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: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -958.465989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.465989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.465989 (E_RNA) where: Base-Base interactions energy: -653.432 where: short stacking energy: -276.463 Base-Backbone interact. energy: -1.274 local terms energy: -303.759523 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -55.717 flat angles C4'-P-C4' energy: -67.961 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -85.347 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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -945.243382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.243382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.243382 (E_RNA) where: Base-Base interactions energy: -662.817 where: short stacking energy: -273.648 Base-Backbone interact. energy: -1.158 local terms energy: -281.268643 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -73.073 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: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -889.387102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.387102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.387102 (E_RNA) where: Base-Base interactions energy: -605.399 where: short stacking energy: -279.403 Base-Backbone interact. energy: -1.098 local terms energy: -282.889726 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -71.576 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -72.071 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: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -866.994499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.994499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.994499 (E_RNA) where: Base-Base interactions energy: -591.125 where: short stacking energy: -237.233 Base-Backbone interact. energy: -2.151 local terms energy: -273.718610 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -59.646 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -65.829 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: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -701.287492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.287492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.287492 (E_RNA) where: Base-Base interactions energy: -456.030 where: short stacking energy: -215.341 Base-Backbone interact. energy: -0.175 local terms energy: -245.082414 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -575.674984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.674984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.674984 (E_RNA) where: Base-Base interactions energy: -351.394 where: short stacking energy: -169.574 Base-Backbone interact. energy: -3.724 local terms energy: -220.556896 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -60.187 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -485.499262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.499262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.499262 (E_RNA) where: Base-Base interactions energy: -292.396 where: short stacking energy: -135.534 Base-Backbone interact. energy: 0.106 local terms energy: -193.209487 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -281.398367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.398367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.398367 (E_RNA) where: Base-Base interactions energy: -127.786 where: short stacking energy: -76.356 Base-Backbone interact. energy: 2.136 local terms energy: -155.748829 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: 5.098 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: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1076.825780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.825780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.825780 (E_RNA) where: Base-Base interactions energy: -750.275 where: short stacking energy: -307.550 Base-Backbone interact. energy: -0.735 local terms energy: -325.815701 where: bonds (distance) C4'-P energy: -58.370 bonds (distance) P-C4' energy: -59.795 flat angles C4'-P-C4' energy: -65.975 flat angles P-C4'-P energy: -55.316 tors. eta vs tors. theta energy: -86.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1005.411286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.411286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.411286 (E_RNA) where: Base-Base interactions energy: -703.753 where: short stacking energy: -298.532 Base-Backbone interact. energy: -1.121 local terms energy: -300.537314 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -60.991 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -84.800 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -986.934569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.934569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.934569 (E_RNA) where: Base-Base interactions energy: -680.419 where: short stacking energy: -295.973 Base-Backbone interact. energy: -1.162 local terms energy: -305.353941 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -62.250 flat angles C4'-P-C4' energy: -61.700 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -84.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -968.033551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.033551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.033551 (E_RNA) where: Base-Base interactions energy: -677.046 where: short stacking energy: -285.966 Base-Backbone interact. energy: -2.137 local terms energy: -288.850998 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -78.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -863.854337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.854337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.854337 (E_RNA) where: Base-Base interactions energy: -585.189 where: short stacking energy: -251.982 Base-Backbone interact. energy: -2.186 local terms energy: -276.479502 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -77.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -876.417343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.417343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.417343 (E_RNA) where: Base-Base interactions energy: -609.079 where: short stacking energy: -241.364 Base-Backbone interact. energy: -1.421 local terms energy: -265.917772 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -67.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -685.733919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.733919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.733919 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -208.214 Base-Backbone interact. energy: -3.153 local terms energy: -237.654276 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -571.076061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.076061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076061 (E_RNA) where: Base-Base interactions energy: -348.190 where: short stacking energy: -163.813 Base-Backbone interact. energy: -1.920 local terms energy: -220.965772 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -66.074 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -490.196452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.196452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.196452 (E_RNA) where: Base-Base interactions energy: -294.672 where: short stacking energy: -116.469 Base-Backbone interact. energy: 1.058 local terms energy: -196.582266 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -16.971 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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -324.773723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.773723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.773723 (E_RNA) where: Base-Base interactions energy: -153.443 where: short stacking energy: -116.544 Base-Backbone interact. energy: 1.827 local terms energy: -173.157915 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -7.704 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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1086.599016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.599016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.599016 (E_RNA) where: Base-Base interactions energy: -769.085 where: short stacking energy: -314.523 Base-Backbone interact. energy: -1.363 local terms energy: -316.151425 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -89.697 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: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -994.488856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.488856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.488856 (E_RNA) where: Base-Base interactions energy: -686.318 where: short stacking energy: -292.415 Base-Backbone interact. energy: -4.323 local terms energy: -303.847620 where: bonds (distance) C4'-P energy: -60.742 bonds (distance) P-C4' energy: -63.611 flat angles C4'-P-C4' energy: -67.755 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -77.089 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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -976.066447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.066447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.066447 (E_RNA) where: Base-Base interactions energy: -664.079 where: short stacking energy: -293.549 Base-Backbone interact. energy: -0.971 local terms energy: -311.016890 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -66.141 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -79.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -881.952225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.952225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.952225 (E_RNA) where: Base-Base interactions energy: -576.748 where: short stacking energy: -261.484 Base-Backbone interact. energy: 1.195 local terms energy: -306.399449 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -80.126 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: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -925.408634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.408634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.408634 (E_RNA) where: Base-Base interactions energy: -647.824 where: short stacking energy: -260.043 Base-Backbone interact. energy: -3.510 local terms energy: -274.075285 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -66.325 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -911.938736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.938736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.938736 (E_RNA) where: Base-Base interactions energy: -630.119 where: short stacking energy: -263.106 Base-Backbone interact. energy: -2.249 local terms energy: -279.570696 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -62.020 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -76.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -672.831965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.831965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.831965 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -202.386 Base-Backbone interact. energy: 0.515 local terms energy: -247.124444 where: bonds (distance) C4'-P energy: -60.406 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -38.605 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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -514.357697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.357697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.357697 (E_RNA) where: Base-Base interactions energy: -312.081 where: short stacking energy: -167.282 Base-Backbone interact. energy: 2.974 local terms energy: -205.251550 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -562.426624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.426624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.426624 (E_RNA) where: Base-Base interactions energy: -343.980 where: short stacking energy: -152.057 Base-Backbone interact. energy: -1.096 local terms energy: -217.349952 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -325.913693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.913693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.913693 (E_RNA) where: Base-Base interactions energy: -152.628 where: short stacking energy: -78.121 Base-Backbone interact. energy: 0.170 local terms energy: -173.455466 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: 6.662 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: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1081.299780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.299780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.299780 (E_RNA) where: Base-Base interactions energy: -765.306 where: short stacking energy: -297.830 Base-Backbone interact. energy: -0.484 local terms energy: -315.509951 where: bonds (distance) C4'-P energy: -59.193 bonds (distance) P-C4' energy: -61.658 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -88.007 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: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1008.230665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.230665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.230665 (E_RNA) where: Base-Base interactions energy: -682.204 where: short stacking energy: -289.992 Base-Backbone interact. energy: -2.707 local terms energy: -323.319851 where: bonds (distance) C4'-P energy: -64.378 bonds (distance) P-C4' energy: -61.929 flat angles C4'-P-C4' energy: -62.570 flat angles P-C4'-P energy: -50.348 tors. eta vs tors. theta energy: -84.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -989.075661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.075661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.075661 (E_RNA) where: Base-Base interactions energy: -676.576 where: short stacking energy: -306.717 Base-Backbone interact. energy: -2.125 local terms energy: -310.374525 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -89.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -899.991110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.991110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.991110 (E_RNA) where: Base-Base interactions energy: -592.286 where: short stacking energy: -278.204 Base-Backbone interact. energy: -0.662 local terms energy: -307.043806 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -62.581 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -84.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -944.493512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.493512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.493512 (E_RNA) where: Base-Base interactions energy: -678.435 where: short stacking energy: -275.606 Base-Backbone interact. energy: -1.120 local terms energy: -264.938279 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -78.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -875.598801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.598801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.598801 (E_RNA) where: Base-Base interactions energy: -603.982 where: short stacking energy: -240.399 Base-Backbone interact. energy: -1.505 local terms energy: -270.112237 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -71.918 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: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -683.218450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.218450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.218450 (E_RNA) where: Base-Base interactions energy: -443.890 where: short stacking energy: -190.404 Base-Backbone interact. energy: -0.826 local terms energy: -238.502662 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -47.346 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: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -502.999502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.999502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.999502 (E_RNA) where: Base-Base interactions energy: -289.610 where: short stacking energy: -144.899 Base-Backbone interact. energy: 0.344 local terms energy: -213.733828 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -571.595043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.595043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.595043 (E_RNA) where: Base-Base interactions energy: -346.986 where: short stacking energy: -165.484 Base-Backbone interact. energy: 0.696 local terms energy: -225.305676 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -299.352320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.352320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.352320 (E_RNA) where: Base-Base interactions energy: -134.828 where: short stacking energy: -99.150 Base-Backbone interact. energy: -1.629 local terms energy: -162.895132 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1064.890786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.890786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.890786 (E_RNA) where: Base-Base interactions energy: -749.144 where: short stacking energy: -309.546 Base-Backbone interact. energy: -3.301 local terms energy: -312.444955 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -71.068 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -83.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -988.949819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.949819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.949819 (E_RNA) where: Base-Base interactions energy: -683.744 where: short stacking energy: -295.683 Base-Backbone interact. energy: -1.675 local terms energy: -303.530413 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -69.492 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -81.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1000.611390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.611390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.611390 (E_RNA) where: Base-Base interactions energy: -684.666 where: short stacking energy: -291.243 Base-Backbone interact. energy: -0.207 local terms energy: -315.737799 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -62.455 flat angles C4'-P-C4' energy: -67.054 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -84.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -981.522433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.522433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.522433 (E_RNA) where: Base-Base interactions energy: -694.832 where: short stacking energy: -276.988 Base-Backbone interact. energy: -1.978 local terms energy: -284.712775 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -67.257 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -78.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -854.006236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.006236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.006236 (E_RNA) where: Base-Base interactions energy: -565.592 where: short stacking energy: -270.375 Base-Backbone interact. energy: -1.211 local terms energy: -287.203445 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -63.966 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -84.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -917.462887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.462887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.462887 (E_RNA) where: Base-Base interactions energy: -630.781 where: short stacking energy: -250.798 Base-Backbone interact. energy: -3.320 local terms energy: -283.361843 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -69.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -669.047868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.047868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.047868 (E_RNA) where: Base-Base interactions energy: -435.993 where: short stacking energy: -182.210 Base-Backbone interact. energy: 1.941 local terms energy: -234.996054 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -49.703 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: 467 Temperature: 1.250000 Total energy: -558.195640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.195640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195640 (E_RNA) where: Base-Base interactions energy: -354.868 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.865 local terms energy: -202.462560 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -24.688 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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -473.978061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.978061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.978061 (E_RNA) where: Base-Base interactions energy: -282.065 where: short stacking energy: -123.301 Base-Backbone interact. energy: -2.347 local terms energy: -189.566202 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -303.893610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.893610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.893610 (E_RNA) where: Base-Base interactions energy: -146.937 where: short stacking energy: -101.666 Base-Backbone interact. energy: -0.963 local terms energy: -155.993388 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: 2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1026.131848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.131848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.131848 (E_RNA) where: Base-Base interactions energy: -690.859 where: short stacking energy: -307.819 Base-Backbone interact. energy: -3.181 local terms energy: -332.091587 where: bonds (distance) C4'-P energy: -62.640 bonds (distance) P-C4' energy: -71.269 flat angles C4'-P-C4' energy: -69.322 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -86.291 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: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1079.248338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.248338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.248338 (E_RNA) where: Base-Base interactions energy: -766.482 where: short stacking energy: -312.359 Base-Backbone interact. energy: -1.571 local terms energy: -311.195659 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -63.895 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -83.716 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: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1009.065648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.065648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.065648 (E_RNA) where: Base-Base interactions energy: -694.781 where: short stacking energy: -280.836 Base-Backbone interact. energy: -1.104 local terms energy: -313.181508 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -85.574 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: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -960.707546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.707546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.707546 (E_RNA) where: Base-Base interactions energy: -662.128 where: short stacking energy: -260.800 Base-Backbone interact. energy: -1.873 local terms energy: -296.706260 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -63.921 flat angles C4'-P-C4' energy: -62.902 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -75.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -925.883544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.883544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.883544 (E_RNA) where: Base-Base interactions energy: -631.209 where: short stacking energy: -256.773 Base-Backbone interact. energy: -0.549 local terms energy: -294.125529 where: bonds (distance) C4'-P energy: -65.149 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -820.867665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.867665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.867665 (E_RNA) where: Base-Base interactions energy: -562.918 where: short stacking energy: -248.745 Base-Backbone interact. energy: -1.651 local terms energy: -256.298370 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -660.197580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.197580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.197580 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -201.162 Base-Backbone interact. energy: 1.652 local terms energy: -238.152541 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -535.075842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.075842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.075842 (E_RNA) where: Base-Base interactions energy: -335.623 where: short stacking energy: -145.321 Base-Backbone interact. energy: 1.528 local terms energy: -200.981089 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -480.751009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.751009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751009 (E_RNA) where: Base-Base interactions energy: -276.289 where: short stacking energy: -137.303 Base-Backbone interact. energy: -0.313 local terms energy: -204.149146 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -357.595347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.595347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.595347 (E_RNA) where: Base-Base interactions energy: -203.061 where: short stacking energy: -110.181 Base-Backbone interact. energy: -0.787 local terms energy: -153.747004 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -30.198 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: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1016.543816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.543816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.543816 (E_RNA) where: Base-Base interactions energy: -702.734 where: short stacking energy: -313.064 Base-Backbone interact. energy: -0.290 local terms energy: -313.520199 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1079.198204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.198204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.198204 (E_RNA) where: Base-Base interactions energy: -762.844 where: short stacking energy: -322.074 Base-Backbone interact. energy: 0.241 local terms energy: -316.595231 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -63.200 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -89.636 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: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -989.866900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.866900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.866900 (E_RNA) where: Base-Base interactions energy: -676.704 where: short stacking energy: -291.424 Base-Backbone interact. energy: -4.307 local terms energy: -308.855537 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -84.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -962.271522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.271522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.271522 (E_RNA) where: Base-Base interactions energy: -668.612 where: short stacking energy: -281.885 Base-Backbone interact. energy: 0.298 local terms energy: -293.957276 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -79.476 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: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -943.640006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.640006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.640006 (E_RNA) where: Base-Base interactions energy: -639.352 where: short stacking energy: -250.923 Base-Backbone interact. energy: -2.178 local terms energy: -302.109651 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -72.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -805.492646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.492646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.492646 (E_RNA) where: Base-Base interactions energy: -525.910 where: short stacking energy: -236.259 Base-Backbone interact. energy: -2.058 local terms energy: -277.524631 where: bonds (distance) C4'-P energy: -66.209 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -68.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -628.640791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.640791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.640791 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -170.650 Base-Backbone interact. energy: 3.748 local terms energy: -227.224016 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -64.434 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -555.200990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.200990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200990 (E_RNA) where: Base-Base interactions energy: -340.081 where: short stacking energy: -158.029 Base-Backbone interact. energy: -2.099 local terms energy: -213.021314 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -492.126298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.126298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.126298 (E_RNA) where: Base-Base interactions energy: -289.184 where: short stacking energy: -149.302 Base-Backbone interact. energy: -1.166 local terms energy: -201.776216 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -21.362 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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -322.852242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.852242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.852242 (E_RNA) where: Base-Base interactions energy: -150.885 where: short stacking energy: -99.469 Base-Backbone interact. energy: -0.502 local terms energy: -171.465615 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1080.731855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.731855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.731855 (E_RNA) where: Base-Base interactions energy: -763.621 where: short stacking energy: -318.264 Base-Backbone interact. energy: -1.964 local terms energy: -315.147415 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -63.166 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -90.809 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1016.871421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.871421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.871421 (E_RNA) where: Base-Base interactions energy: -704.032 where: short stacking energy: -305.438 Base-Backbone interact. energy: -2.053 local terms energy: -310.786323 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -62.118 flat angles C4'-P-C4' energy: -65.867 flat angles P-C4'-P energy: -47.636 tors. eta vs tors. theta energy: -83.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -985.260402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.260402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.260402 (E_RNA) where: Base-Base interactions energy: -682.888 where: short stacking energy: -279.991 Base-Backbone interact. energy: 0.309 local terms energy: -302.681553 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -59.558 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -82.130 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: 470 Temperature: 1.050000 Total energy: -996.101078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.101078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.101078 (E_RNA) where: Base-Base interactions energy: -674.590 where: short stacking energy: -304.919 Base-Backbone interact. energy: -1.844 local terms energy: -319.667551 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -71.332 flat angles P-C4'-P energy: -55.222 tors. eta vs tors. theta energy: -96.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -950.094285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.094285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.094285 (E_RNA) where: Base-Base interactions energy: -676.638 where: short stacking energy: -265.094 Base-Backbone interact. energy: -2.334 local terms energy: -271.122401 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -76.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -793.240235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.240235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.240235 (E_RNA) where: Base-Base interactions energy: -522.797 where: short stacking energy: -251.713 Base-Backbone interact. energy: -3.184 local terms energy: -267.259047 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -67.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -619.062302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.062302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.062302 (E_RNA) where: Base-Base interactions energy: -385.534 where: short stacking energy: -165.009 Base-Backbone interact. energy: -2.014 local terms energy: -231.514064 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -61.395 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -564.675879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.675879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.675879 (E_RNA) where: Base-Base interactions energy: -369.847 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.853 local terms energy: -193.976262 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -470.125662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.125662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.125662 (E_RNA) where: Base-Base interactions energy: -269.762 where: short stacking energy: -135.803 Base-Backbone interact. energy: -1.846 local terms energy: -198.517053 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -321.107648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.107648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.107648 (E_RNA) where: Base-Base interactions energy: -140.715 where: short stacking energy: -88.615 Base-Backbone interact. energy: -0.334 local terms energy: -180.058514 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -32.431 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: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1096.745580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.745580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.745580 (E_RNA) where: Base-Base interactions energy: -771.725 where: short stacking energy: -312.425 Base-Backbone interact. energy: -1.619 local terms energy: -323.400995 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -52.623 tors. eta vs tors. theta energy: -88.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1018.610144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.610144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.610144 (E_RNA) where: Base-Base interactions energy: -704.374 where: short stacking energy: -308.534 Base-Backbone interact. energy: -1.864 local terms energy: -312.372347 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -71.938 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -81.881 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: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1004.614664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.614664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.614664 (E_RNA) where: Base-Base interactions energy: -681.656 where: short stacking energy: -282.033 Base-Backbone interact. energy: -3.874 local terms energy: -319.084008 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -65.277 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -84.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -980.386081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.386081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.386081 (E_RNA) where: Base-Base interactions energy: -686.972 where: short stacking energy: -290.705 Base-Backbone interact. energy: 2.454 local terms energy: -295.867906 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -67.118 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -69.704 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: 471 Temperature: 1.100000 Total energy: -932.398533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.398533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.398533 (E_RNA) where: Base-Base interactions energy: -668.902 where: short stacking energy: -278.185 Base-Backbone interact. energy: -0.225 local terms energy: -263.271833 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -74.563 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: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -792.383808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.383808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.383808 (E_RNA) where: Base-Base interactions energy: -523.644 where: short stacking energy: -223.508 Base-Backbone interact. energy: -2.176 local terms energy: -266.563808 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -60.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -635.813952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.813952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.813952 (E_RNA) where: Base-Base interactions energy: -401.856 where: short stacking energy: -176.346 Base-Backbone interact. energy: 1.109 local terms energy: -235.066846 where: bonds (distance) C4'-P energy: -58.663 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -573.807348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.807348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807348 (E_RNA) where: Base-Base interactions energy: -354.969 where: short stacking energy: -153.283 Base-Backbone interact. energy: -3.128 local terms energy: -215.709914 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -494.303859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.303859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.303859 (E_RNA) where: Base-Base interactions energy: -297.652 where: short stacking energy: -141.159 Base-Backbone interact. energy: 2.161 local terms energy: -198.812208 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -323.104126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.104126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.104126 (E_RNA) where: Base-Base interactions energy: -144.440 where: short stacking energy: -86.706 Base-Backbone interact. energy: 2.920 local terms energy: -181.584912 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: 6.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1093.314676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.314676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.314676 (E_RNA) where: Base-Base interactions energy: -789.150 where: short stacking energy: -304.738 Base-Backbone interact. energy: 0.608 local terms energy: -304.773026 where: bonds (distance) C4'-P energy: -58.931 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -79.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1015.316509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.316509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.316509 (E_RNA) where: Base-Base interactions energy: -703.300 where: short stacking energy: -293.379 Base-Backbone interact. energy: -1.002 local terms energy: -311.014475 where: bonds (distance) C4'-P energy: -60.074 bonds (distance) P-C4' energy: -65.216 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -80.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1005.178777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.178777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.178777 (E_RNA) where: Base-Base interactions energy: -677.038 where: short stacking energy: -267.258 Base-Backbone interact. energy: -3.608 local terms energy: -324.533569 where: bonds (distance) C4'-P energy: -68.811 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -68.587 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -82.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -984.441672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.441672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.441672 (E_RNA) where: Base-Base interactions energy: -679.817 where: short stacking energy: -276.964 Base-Backbone interact. energy: -2.159 local terms energy: -302.465007 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -49.729 tors. eta vs tors. theta energy: -82.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -914.868065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.868065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.868065 (E_RNA) where: Base-Base interactions energy: -633.715 where: short stacking energy: -261.885 Base-Backbone interact. energy: -2.720 local terms energy: -278.433097 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -60.609 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -69.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -825.129364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.129364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.129364 (E_RNA) where: Base-Base interactions energy: -561.048 where: short stacking energy: -245.798 Base-Backbone interact. energy: -0.484 local terms energy: -263.597772 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -61.869 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -64.966 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: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -650.034449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.034449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.034449 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -189.839 Base-Backbone interact. energy: -1.372 local terms energy: -227.917294 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -33.033 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: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -587.722803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.722803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722803 (E_RNA) where: Base-Base interactions energy: -357.056 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.540 local terms energy: -230.127310 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -491.253246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.253246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.253246 (E_RNA) where: Base-Base interactions energy: -291.877 where: short stacking energy: -128.796 Base-Backbone interact. energy: -1.176 local terms energy: -198.200829 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -329.478764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.478764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.478764 (E_RNA) where: Base-Base interactions energy: -165.271 where: short stacking energy: -107.332 Base-Backbone interact. energy: 0.095 local terms energy: -164.302532 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -23.182 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: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1093.327615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.327615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.327615 (E_RNA) where: Base-Base interactions energy: -773.384 where: short stacking energy: -310.488 Base-Backbone interact. energy: -4.205 local terms energy: -315.738501 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -62.162 flat angles C4'-P-C4' energy: -66.487 flat angles P-C4'-P energy: -51.140 tors. eta vs tors. theta energy: -86.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1029.290993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.290993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.290993 (E_RNA) where: Base-Base interactions energy: -718.173 where: short stacking energy: -311.634 Base-Backbone interact. energy: -1.378 local terms energy: -309.739392 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -71.213 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: -79.354 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: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1001.744665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.744665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.744665 (E_RNA) where: Base-Base interactions energy: -708.572 where: short stacking energy: -293.234 Base-Backbone interact. energy: -0.596 local terms energy: -292.576542 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -66.512 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -81.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -947.965831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.965831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.965831 (E_RNA) where: Base-Base interactions energy: -649.596 where: short stacking energy: -271.719 Base-Backbone interact. energy: 0.523 local terms energy: -298.892778 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -60.355 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -70.862 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: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -954.531765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.531765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.531765 (E_RNA) where: Base-Base interactions energy: -672.726 where: short stacking energy: -291.613 Base-Backbone interact. energy: -0.690 local terms energy: -281.115490 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -62.607 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -81.100 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: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -805.346338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.346338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.346338 (E_RNA) where: Base-Base interactions energy: -533.282 where: short stacking energy: -236.017 Base-Backbone interact. energy: -0.974 local terms energy: -271.089706 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -597.354364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.354364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.354364 (E_RNA) where: Base-Base interactions energy: -370.097 where: short stacking energy: -166.086 Base-Backbone interact. energy: -1.593 local terms energy: -225.664187 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -33.216 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: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -572.863593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.863593 (E_RNA) where: Base-Base interactions energy: -348.128 where: short stacking energy: -173.782 Base-Backbone interact. energy: 1.554 local terms energy: -226.289456 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -487.715538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.715538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.715538 (E_RNA) where: Base-Base interactions energy: -303.214 where: short stacking energy: -138.195 Base-Backbone interact. energy: -0.912 local terms energy: -183.590103 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -335.684625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.684625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.684625 (E_RNA) where: Base-Base interactions energy: -141.067 where: short stacking energy: -103.036 Base-Backbone interact. energy: -1.343 local terms energy: -193.274735 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1084.344490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.344490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.344490 (E_RNA) where: Base-Base interactions energy: -755.405 where: short stacking energy: -317.289 Base-Backbone interact. energy: -1.734 local terms energy: -327.205224 where: bonds (distance) C4'-P energy: -59.233 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -68.968 flat angles P-C4'-P energy: -51.155 tors. eta vs tors. theta energy: -89.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -990.417318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.417318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.417318 (E_RNA) where: Base-Base interactions energy: -680.945 where: short stacking energy: -295.213 Base-Backbone interact. energy: 0.138 local terms energy: -309.610354 where: bonds (distance) C4'-P energy: -57.976 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -64.596 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -83.739 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: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1003.704035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.704035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.704035 (E_RNA) where: Base-Base interactions energy: -702.859 where: short stacking energy: -288.240 Base-Backbone interact. energy: -6.331 local terms energy: -294.514064 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -83.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -964.754233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.754233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.754233 (E_RNA) where: Base-Base interactions energy: -684.586 where: short stacking energy: -290.164 Base-Backbone interact. energy: -3.991 local terms energy: -276.177510 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -79.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -932.214385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.214385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.214385 (E_RNA) where: Base-Base interactions energy: -648.005 where: short stacking energy: -267.538 Base-Backbone interact. energy: 0.242 local terms energy: -284.451391 where: bonds (distance) C4'-P energy: -60.038 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -76.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -793.571102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.571102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.571102 (E_RNA) where: Base-Base interactions energy: -528.183 where: short stacking energy: -236.826 Base-Backbone interact. energy: 3.614 local terms energy: -269.002085 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -64.835 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -63.306 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: 474 Temperature: 1.200000 Total energy: -611.832133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.832133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.832133 (E_RNA) where: Base-Base interactions energy: -384.842 where: short stacking energy: -175.699 Base-Backbone interact. energy: -0.863 local terms energy: -226.127047 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -587.087977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.087977 (E_RNA) where: Base-Base interactions energy: -366.498 where: short stacking energy: -180.289 Base-Backbone interact. energy: 1.751 local terms energy: -222.340909 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -489.411417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.411417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.411417 (E_RNA) where: Base-Base interactions energy: -298.097 where: short stacking energy: -141.097 Base-Backbone interact. energy: 3.847 local terms energy: -195.160870 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -59.348 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -17.302 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: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -289.582756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.582756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.582756 (E_RNA) where: Base-Base interactions energy: -150.540 where: short stacking energy: -89.835 Base-Backbone interact. energy: -0.043 local terms energy: -139.000121 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: 2.708 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: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1073.901146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.901146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.901146 (E_RNA) where: Base-Base interactions energy: -760.151 where: short stacking energy: -311.589 Base-Backbone interact. energy: -1.812 local terms energy: -311.937876 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -67.161 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -92.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1008.790800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.790800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.790800 (E_RNA) where: Base-Base interactions energy: -691.055 where: short stacking energy: -290.886 Base-Backbone interact. energy: -1.277 local terms energy: -316.458735 where: bonds (distance) C4'-P energy: -61.929 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -86.070 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: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -960.115903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.115903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.115903 (E_RNA) where: Base-Base interactions energy: -650.831 where: short stacking energy: -288.956 Base-Backbone interact. energy: -2.061 local terms energy: -307.223564 where: bonds (distance) C4'-P energy: -59.933 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -63.271 flat angles P-C4'-P energy: -49.646 tors. eta vs tors. theta energy: -80.376 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: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -928.869746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.869746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.869746 (E_RNA) where: Base-Base interactions energy: -624.283 where: short stacking energy: -259.964 Base-Backbone interact. energy: 0.206 local terms energy: -304.792472 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -69.987 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -73.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -961.678096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.678096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.678096 (E_RNA) where: Base-Base interactions energy: -670.729 where: short stacking energy: -282.813 Base-Backbone interact. energy: -1.055 local terms energy: -289.893556 where: bonds (distance) C4'-P energy: -60.849 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -70.048 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -72.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -797.116284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.116284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.116284 (E_RNA) where: Base-Base interactions energy: -524.693 where: short stacking energy: -232.288 Base-Backbone interact. energy: 0.146 local terms energy: -272.569053 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -73.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -657.631923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.631923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.631923 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -178.501 Base-Backbone interact. energy: -2.535 local terms energy: -230.722110 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -575.792166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.792166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.792166 (E_RNA) where: Base-Base interactions energy: -361.419 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.856 local terms energy: -213.517286 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -33.194 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -491.683181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.683181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.683181 (E_RNA) where: Base-Base interactions energy: -294.041 where: short stacking energy: -146.348 Base-Backbone interact. energy: 0.002 local terms energy: -197.644451 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -264.002337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.002337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.002337 (E_RNA) where: Base-Base interactions energy: -85.807 where: short stacking energy: -59.902 Base-Backbone interact. energy: 1.247 local terms energy: -179.442618 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -26.123 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: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1077.543628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.543628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.543628 (E_RNA) where: Base-Base interactions energy: -751.138 where: short stacking energy: -318.266 Base-Backbone interact. energy: -4.310 local terms energy: -322.095916 where: bonds (distance) C4'-P energy: -60.112 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -73.715 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -84.521 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: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1014.231603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.231603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.231603 (E_RNA) where: Base-Base interactions energy: -698.022 where: short stacking energy: -285.593 Base-Backbone interact. energy: -3.455 local terms energy: -312.755167 where: bonds (distance) C4'-P energy: -63.044 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -83.263 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: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -964.300694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.300694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.300694 (E_RNA) where: Base-Base interactions energy: -659.999 where: short stacking energy: -288.505 Base-Backbone interact. energy: -2.690 local terms energy: -301.611445 where: bonds (distance) C4'-P energy: -58.759 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -77.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -959.186303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.186303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.186303 (E_RNA) where: Base-Base interactions energy: -649.486 where: short stacking energy: -283.610 Base-Backbone interact. energy: -0.639 local terms energy: -309.061216 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -82.686 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: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -931.744581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.744581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.744581 (E_RNA) where: Base-Base interactions energy: -657.091 where: short stacking energy: -252.654 Base-Backbone interact. energy: 0.974 local terms energy: -275.627939 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -76.633 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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -821.934134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.934134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.934134 (E_RNA) where: Base-Base interactions energy: -545.460 where: short stacking energy: -236.114 Base-Backbone interact. energy: 0.133 local terms energy: -276.607712 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -58.505 flat angles C4'-P-C4' energy: -67.544 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -69.136 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: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -690.763092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.763092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.763092 (E_RNA) where: Base-Base interactions energy: -451.657 where: short stacking energy: -211.261 Base-Backbone interact. energy: -0.115 local terms energy: -238.991289 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -54.182 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: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -567.103344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.103344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.103344 (E_RNA) where: Base-Base interactions energy: -342.610 where: short stacking energy: -155.554 Base-Backbone interact. energy: -1.375 local terms energy: -223.118005 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -475.238301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.238301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.238301 (E_RNA) where: Base-Base interactions energy: -279.370 where: short stacking energy: -140.655 Base-Backbone interact. energy: 3.592 local terms energy: -199.460202 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -18.972 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: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -255.855950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.855950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.855950 (E_RNA) where: Base-Base interactions energy: -88.905 where: short stacking energy: -68.768 Base-Backbone interact. energy: -0.879 local terms energy: -166.072261 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -62.175 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: 15.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1085.563988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.563988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.563988 (E_RNA) where: Base-Base interactions energy: -772.267 where: short stacking energy: -315.577 Base-Backbone interact. energy: -4.268 local terms energy: -309.028441 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -89.276 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1016.568259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.568259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.568259 (E_RNA) where: Base-Base interactions energy: -699.887 where: short stacking energy: -277.665 Base-Backbone interact. energy: 0.716 local terms energy: -317.397233 where: bonds (distance) C4'-P energy: -62.821 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -45.628 tors. eta vs tors. theta energy: -77.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -995.508843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.508843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.508843 (E_RNA) where: Base-Base interactions energy: -691.305 where: short stacking energy: -294.256 Base-Backbone interact. energy: 0.517 local terms energy: -304.721177 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -64.048 flat angles C4'-P-C4' energy: -63.272 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -87.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -980.886229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.886229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.886229 (E_RNA) where: Base-Base interactions energy: -673.190 where: short stacking energy: -290.417 Base-Backbone interact. energy: -1.625 local terms energy: -306.070845 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -82.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -947.496743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.496743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.496743 (E_RNA) where: Base-Base interactions energy: -645.074 where: short stacking energy: -273.227 Base-Backbone interact. energy: 0.953 local terms energy: -303.375582 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -81.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -811.243206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.243206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.243206 (E_RNA) where: Base-Base interactions energy: -543.584 where: short stacking energy: -230.081 Base-Backbone interact. energy: -0.357 local terms energy: -267.301884 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -60.166 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: 477 Temperature: 1.200000 Total energy: -733.058748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.058748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.058748 (E_RNA) where: Base-Base interactions energy: -489.991 where: short stacking energy: -223.912 Base-Backbone interact. energy: -2.237 local terms energy: -240.830155 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -576.871875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.871875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871875 (E_RNA) where: Base-Base interactions energy: -364.401 where: short stacking energy: -179.832 Base-Backbone interact. energy: -1.179 local terms energy: -211.292231 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -34.631 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: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -449.764719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.764719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.764719 (E_RNA) where: Base-Base interactions energy: -269.275 where: short stacking energy: -122.627 Base-Backbone interact. energy: 0.051 local terms energy: -180.541054 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -236.197947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.197947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.197947 (E_RNA) where: Base-Base interactions energy: -82.427 where: short stacking energy: -71.102 Base-Backbone interact. energy: -0.903 local terms energy: -152.867499 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: 16.072 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: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1087.422289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.422289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.422289 (E_RNA) where: Base-Base interactions energy: -766.395 where: short stacking energy: -306.573 Base-Backbone interact. energy: -0.723 local terms energy: -320.304692 where: bonds (distance) C4'-P energy: -62.426 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -91.203 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: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1019.994647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.994647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.994647 (E_RNA) where: Base-Base interactions energy: -704.718 where: short stacking energy: -271.516 Base-Backbone interact. energy: -2.663 local terms energy: -312.613677 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -77.516 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: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1004.048870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.048870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.048870 (E_RNA) where: Base-Base interactions energy: -687.763 where: short stacking energy: -290.045 Base-Backbone interact. energy: 0.312 local terms energy: -316.598538 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -50.783 tors. eta vs tors. theta energy: -85.765 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: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -988.742779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.742779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.742779 (E_RNA) where: Base-Base interactions energy: -698.274 where: short stacking energy: -278.004 Base-Backbone interact. energy: -1.711 local terms energy: -288.757941 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -76.271 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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -911.382495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.382495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.382495 (E_RNA) where: Base-Base interactions energy: -640.759 where: short stacking energy: -270.124 Base-Backbone interact. energy: 0.136 local terms energy: -270.759196 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -76.120 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: 478 Temperature: 1.150000 Total energy: -848.003632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.003632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.003632 (E_RNA) where: Base-Base interactions energy: -553.054 where: short stacking energy: -266.315 Base-Backbone interact. energy: -2.040 local terms energy: -292.910153 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -64.439 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -75.732 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: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -769.174508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.174508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.174508 (E_RNA) where: Base-Base interactions energy: -530.988 where: short stacking energy: -223.917 Base-Backbone interact. energy: -1.277 local terms energy: -236.909245 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -552.469904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.469904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.469904 (E_RNA) where: Base-Base interactions energy: -360.935 where: short stacking energy: -172.155 Base-Backbone interact. energy: 1.660 local terms energy: -193.194697 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -423.839845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.839845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.839845 (E_RNA) where: Base-Base interactions energy: -234.174 where: short stacking energy: -123.042 Base-Backbone interact. energy: -1.612 local terms energy: -188.053995 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -34.241 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: 478 Temperature: 1.350000 Total energy: -254.970800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.970800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.970800 (E_RNA) where: Base-Base interactions energy: -80.463 where: short stacking energy: -73.329 Base-Backbone interact. energy: 3.070 local terms energy: -177.577716 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: 14.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1087.256580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.256580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.256580 (E_RNA) where: Base-Base interactions energy: -759.277 where: short stacking energy: -311.459 Base-Backbone interact. energy: -1.500 local terms energy: -326.478935 where: bonds (distance) C4'-P energy: -62.321 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -70.997 flat angles P-C4'-P energy: -49.060 tors. eta vs tors. theta energy: -84.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1031.908125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.908125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.908125 (E_RNA) where: Base-Base interactions energy: -725.342 where: short stacking energy: -300.335 Base-Backbone interact. energy: -1.587 local terms energy: -304.978822 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -63.452 flat angles C4'-P-C4' energy: -70.379 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -84.595 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: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -955.612922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.612922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.612922 (E_RNA) where: Base-Base interactions energy: -673.505 where: short stacking energy: -275.685 Base-Backbone interact. energy: -1.759 local terms energy: -280.348739 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -65.016 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -66.233 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: 479 Temperature: 1.050000 Total energy: -975.837960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.837960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.837960 (E_RNA) where: Base-Base interactions energy: -683.918 where: short stacking energy: -277.778 Base-Backbone interact. energy: -2.836 local terms energy: -289.083396 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -64.799 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -77.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -891.456958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.456958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.456958 (E_RNA) where: Base-Base interactions energy: -606.374 where: short stacking energy: -270.988 Base-Backbone interact. energy: -2.506 local terms energy: -282.577449 where: bonds (distance) C4'-P energy: -53.561 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -66.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -813.145702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.145702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.145702 (E_RNA) where: Base-Base interactions energy: -551.700 where: short stacking energy: -240.905 Base-Backbone interact. energy: -1.007 local terms energy: -260.438387 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -68.065 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: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -753.097543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.097543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.097543 (E_RNA) where: Base-Base interactions energy: -520.717 where: short stacking energy: -219.688 Base-Backbone interact. energy: -0.594 local terms energy: -231.787465 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -48.760 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: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -570.108767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.108767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.108767 (E_RNA) where: Base-Base interactions energy: -373.600 where: short stacking energy: -171.275 Base-Backbone interact. energy: 1.183 local terms energy: -197.692243 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -410.570614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.570614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.570614 (E_RNA) where: Base-Base interactions energy: -220.369 where: short stacking energy: -122.837 Base-Backbone interact. energy: -0.015 local terms energy: -190.187123 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -30.402 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -285.658637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.658637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.658637 (E_RNA) where: Base-Base interactions energy: -129.108 where: short stacking energy: -98.404 Base-Backbone interact. energy: 2.978 local terms energy: -159.528929 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1094.520799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.520799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.520799 (E_RNA) where: Base-Base interactions energy: -768.011 where: short stacking energy: -325.558 Base-Backbone interact. energy: -2.186 local terms energy: -324.323399 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -67.924 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -95.185 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1044.504125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.504125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.504125 (E_RNA) where: Base-Base interactions energy: -734.924 where: short stacking energy: -287.572 Base-Backbone interact. energy: -4.178 local terms energy: -305.402125 where: bonds (distance) C4'-P energy: -59.024 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -68.686 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -75.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -991.776747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.776747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.776747 (E_RNA) where: Base-Base interactions energy: -707.142 where: short stacking energy: -299.730 Base-Backbone interact. energy: -2.641 local terms energy: -281.993752 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -63.905 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -80.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1005.135345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.135345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.135345 (E_RNA) where: Base-Base interactions energy: -709.743 where: short stacking energy: -287.272 Base-Backbone interact. energy: -1.131 local terms energy: -294.262005 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -50.573 tors. eta vs tors. theta energy: -84.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -920.213929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.213929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.213929 (E_RNA) where: Base-Base interactions energy: -648.213 where: short stacking energy: -292.878 Base-Backbone interact. energy: -0.819 local terms energy: -271.181917 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -81.291 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: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -843.362135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.362135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.362135 (E_RNA) where: Base-Base interactions energy: -565.434 where: short stacking energy: -258.857 Base-Backbone interact. energy: -1.531 local terms energy: -276.397421 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -73.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -720.325477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.325477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.325477 (E_RNA) where: Base-Base interactions energy: -482.388 where: short stacking energy: -211.466 Base-Backbone interact. energy: -0.720 local terms energy: -237.217411 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -55.535 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: 480 Temperature: 1.250000 Total energy: -543.261673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.261673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.261673 (E_RNA) where: Base-Base interactions energy: -349.762 where: short stacking energy: -154.308 Base-Backbone interact. energy: -1.051 local terms energy: -192.449283 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -300.442152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.442152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.442152 (E_RNA) where: Base-Base interactions energy: -152.930 where: short stacking energy: -90.880 Base-Backbone interact. energy: -0.880 local terms energy: -146.632650 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: 10.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -411.663058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.663058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.663058 (E_RNA) where: Base-Base interactions energy: -225.452 where: short stacking energy: -119.318 Base-Backbone interact. energy: -1.848 local terms energy: -184.362332 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1103.941157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.941157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.941157 (E_RNA) where: Base-Base interactions energy: -773.069 where: short stacking energy: -322.660 Base-Backbone interact. energy: -0.697 local terms energy: -330.174867 where: bonds (distance) C4'-P energy: -60.459 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -72.387 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -88.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1028.224855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.224855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.224855 (E_RNA) where: Base-Base interactions energy: -717.414 where: short stacking energy: -293.487 Base-Backbone interact. energy: -1.703 local terms energy: -309.107193 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -47.242 tors. eta vs tors. theta energy: -79.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1011.232676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.232676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.232676 (E_RNA) where: Base-Base interactions energy: -709.701 where: short stacking energy: -296.508 Base-Backbone interact. energy: -3.217 local terms energy: -298.314474 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -67.605 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -85.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -996.808386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.808386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.808386 (E_RNA) where: Base-Base interactions energy: -688.751 where: short stacking energy: -285.941 Base-Backbone interact. energy: -1.742 local terms energy: -306.315972 where: bonds (distance) C4'-P energy: -65.568 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -66.976 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -84.349 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: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -954.999439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.999439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.999439 (E_RNA) where: Base-Base interactions energy: -655.994 where: short stacking energy: -288.051 Base-Backbone interact. energy: -0.903 local terms energy: -298.101669 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -63.620 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -79.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -834.580797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.580797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.580797 (E_RNA) where: Base-Base interactions energy: -553.366 where: short stacking energy: -232.368 Base-Backbone interact. energy: -0.940 local terms energy: -280.274511 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -76.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -666.331964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.331964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.331964 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -183.430 Base-Backbone interact. energy: -2.201 local terms energy: -229.582053 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -34.048 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: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -492.776796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.776796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.776796 (E_RNA) where: Base-Base interactions energy: -279.738 where: short stacking energy: -138.419 Base-Backbone interact. energy: -2.034 local terms energy: -211.005307 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -274.524886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.524886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.524886 (E_RNA) where: Base-Base interactions energy: -108.746 where: short stacking energy: -89.082 Base-Backbone interact. energy: 1.862 local terms energy: -167.640986 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: 13.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -377.778488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.778488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.778488 (E_RNA) where: Base-Base interactions energy: -197.234 where: short stacking energy: -100.436 Base-Backbone interact. energy: 5.281 local terms energy: -185.825709 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: 2.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1092.208716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.208716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.208716 (E_RNA) where: Base-Base interactions energy: -758.651 where: short stacking energy: -313.416 Base-Backbone interact. energy: -3.124 local terms energy: -330.434096 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -70.228 flat angles P-C4'-P energy: -49.627 tors. eta vs tors. theta energy: -93.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1009.275956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.275956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.275956 (E_RNA) where: Base-Base interactions energy: -707.990 where: short stacking energy: -277.994 Base-Backbone interact. energy: -1.018 local terms energy: -300.267825 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -70.720 flat angles P-C4'-P energy: -46.304 tors. eta vs tors. theta energy: -73.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -990.094437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.094437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.094437 (E_RNA) where: Base-Base interactions energy: -681.477 where: short stacking energy: -295.605 Base-Backbone interact. energy: 0.230 local terms energy: -308.847402 where: bonds (distance) C4'-P energy: -60.820 bonds (distance) P-C4' energy: -64.654 flat angles C4'-P-C4' energy: -69.440 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -81.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -988.352140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.352140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.352140 (E_RNA) where: Base-Base interactions energy: -708.648 where: short stacking energy: -289.890 Base-Backbone interact. energy: -2.594 local terms energy: -277.110417 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -77.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -915.218594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.218594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.218594 (E_RNA) where: Base-Base interactions energy: -637.879 where: short stacking energy: -284.851 Base-Backbone interact. energy: -1.722 local terms energy: -275.616817 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -77.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -834.460125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.460125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.460125 (E_RNA) where: Base-Base interactions energy: -568.657 where: short stacking energy: -270.005 Base-Backbone interact. energy: 0.282 local terms energy: -266.084654 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -77.007 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: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -700.586028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.586028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.586028 (E_RNA) where: Base-Base interactions energy: -451.049 where: short stacking energy: -183.257 Base-Backbone interact. energy: -1.007 local terms energy: -248.530009 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -507.647138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.647138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.647138 (E_RNA) where: Base-Base interactions energy: -295.748 where: short stacking energy: -139.398 Base-Backbone interact. energy: 0.620 local terms energy: -212.518918 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -395.672182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.672182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.672182 (E_RNA) where: Base-Base interactions energy: -220.380 where: short stacking energy: -127.085 Base-Backbone interact. energy: -1.583 local terms energy: -173.708736 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -26.258 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -281.953134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.953134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.953134 (E_RNA) where: Base-Base interactions energy: -108.139 where: short stacking energy: -64.578 Base-Backbone interact. energy: -1.098 local terms energy: -172.716129 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1101.014021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.014021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.014021 (E_RNA) where: Base-Base interactions energy: -778.254 where: short stacking energy: -322.194 Base-Backbone interact. energy: -1.731 local terms energy: -321.029057 where: bonds (distance) C4'-P energy: -58.871 bonds (distance) P-C4' energy: -64.683 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -49.590 tors. eta vs tors. theta energy: -84.792 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: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1017.433992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.433992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.433992 (E_RNA) where: Base-Base interactions energy: -708.404 where: short stacking energy: -299.216 Base-Backbone interact. energy: -0.058 local terms energy: -308.972433 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -92.332 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: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1020.682903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.682903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.682903 (E_RNA) where: Base-Base interactions energy: -722.387 where: short stacking energy: -290.472 Base-Backbone interact. energy: 0.309 local terms energy: -298.604864 where: bonds (distance) C4'-P energy: -59.975 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -82.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -987.426394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.426394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.426394 (E_RNA) where: Base-Base interactions energy: -685.190 where: short stacking energy: -289.998 Base-Backbone interact. energy: -1.521 local terms energy: -300.714941 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -64.747 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -82.307 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: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -913.072732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.072732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.072732 (E_RNA) where: Base-Base interactions energy: -628.484 where: short stacking energy: -274.000 Base-Backbone interact. energy: 1.061 local terms energy: -285.649375 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -79.933 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: 483 Temperature: 1.150000 Total energy: -824.977265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.977265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.977265 (E_RNA) where: Base-Base interactions energy: -539.309 where: short stacking energy: -245.097 Base-Backbone interact. energy: -0.300 local terms energy: -285.368119 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -68.377 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -65.851 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: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -713.266535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.266535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.266535 (E_RNA) where: Base-Base interactions energy: -478.207 where: short stacking energy: -194.117 Base-Backbone interact. energy: -0.497 local terms energy: -234.562595 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -64.818 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -479.649250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.649250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.649250 (E_RNA) where: Base-Base interactions energy: -271.287 where: short stacking energy: -142.975 Base-Backbone interact. energy: -2.002 local terms energy: -206.360691 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -396.010377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.010377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.010377 (E_RNA) where: Base-Base interactions energy: -209.188 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.651 local terms energy: -186.171321 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -10.038 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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -255.859270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.859270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.859270 (E_RNA) where: Base-Base interactions energy: -78.778 where: short stacking energy: -69.652 Base-Backbone interact. energy: -1.406 local terms energy: -175.675935 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: 3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1098.693208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.693208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.693208 (E_RNA) where: Base-Base interactions energy: -765.351 where: short stacking energy: -324.695 Base-Backbone interact. energy: -1.058 local terms energy: -332.284356 where: bonds (distance) C4'-P energy: -59.132 bonds (distance) P-C4' energy: -65.291 flat angles C4'-P-C4' energy: -72.386 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -90.068 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: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1026.553091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.553091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.553091 (E_RNA) where: Base-Base interactions energy: -707.429 where: short stacking energy: -307.308 Base-Backbone interact. energy: -2.264 local terms energy: -316.860175 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -67.162 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -89.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1018.669561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.669561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.669561 (E_RNA) where: Base-Base interactions energy: -707.416 where: short stacking energy: -302.890 Base-Backbone interact. energy: -0.787 local terms energy: -310.467040 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -91.790 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -969.966536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.966536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.966536 (E_RNA) where: Base-Base interactions energy: -678.014 where: short stacking energy: -272.061 Base-Backbone interact. energy: -1.805 local terms energy: -290.147664 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -74.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -928.304873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.304873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.304873 (E_RNA) where: Base-Base interactions energy: -626.795 where: short stacking energy: -261.788 Base-Backbone interact. energy: 0.139 local terms energy: -301.649192 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -49.805 tors. eta vs tors. theta energy: -75.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -790.331383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.331383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.331383 (E_RNA) where: Base-Base interactions energy: -535.417 where: short stacking energy: -235.599 Base-Backbone interact. energy: 1.232 local terms energy: -256.146978 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -64.638 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -735.301583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.301583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.301583 (E_RNA) where: Base-Base interactions energy: -509.538 where: short stacking energy: -224.064 Base-Backbone interact. energy: -1.199 local terms energy: -224.564363 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -53.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -480.512741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.512741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.512741 (E_RNA) where: Base-Base interactions energy: -303.938 where: short stacking energy: -150.687 Base-Backbone interact. energy: -1.261 local terms energy: -175.313991 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -433.346346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.346346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.346346 (E_RNA) where: Base-Base interactions energy: -218.409 where: short stacking energy: -122.538 Base-Backbone interact. energy: -0.840 local terms energy: -214.097686 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -24.621 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: 484 Temperature: 1.350000 Total energy: -350.169719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.169719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.169719 (E_RNA) where: Base-Base interactions energy: -165.669 where: short stacking energy: -90.755 Base-Backbone interact. energy: -1.642 local terms energy: -182.858543 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -24.875 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) out arg RESULTS//1/dfbdb-82ef3905_01 DONE DONE DONE DONE DONE DONE