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/seq_1-dd6d3453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_1-dd6d3453/inputs/seq.fa: 1 curr_seq: _GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq_1-dd6d3453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_1-dd6d3453/inputs/seq.fa: 1 curr_seq: _GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq_1-dd6d3453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_1-dd6d3453/inputs/seq.fa: 1 curr_seq: _GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq_1-dd6d3453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_1-dd6d3453/inputs/seq.fa: 1 curr_seq: _GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq_1-dd6d3453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_1-dd6d3453/inputs/seq.fa: 1 curr_seq: _GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq_1-dd6d3453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_1-dd6d3453/inputs/seq.fa: 1 curr_seq: _GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq_1-dd6d3453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_1-dd6d3453/inputs/seq.fa: 1 curr_seq: _GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq_1-dd6d3453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_1-dd6d3453/inputs/seq.fa: 1 curr_seq: _GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq_1-dd6d3453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_1-dd6d3453/inputs/seq.fa: 1 curr_seq: _GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq_1-dd6d3453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_1-dd6d3453/inputs/seq.fa: 1 curr_seq: _GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCCCGUAGCUCAGUAGGGGAGAGCAAUCGCCUCCUAAACGAUCGGUCUCUGGUUCAAUUCCAGUCAGGAACG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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: -294.040697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.040697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.040697 (E_RNA) where: Base-Base interactions energy: -5.735 where: short stacking energy: -5.735 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -294.040697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.040697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.040697 (E_RNA) where: Base-Base interactions energy: -5.735 where: short stacking energy: -5.735 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -294.040697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.040697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.040697 (E_RNA) where: Base-Base interactions energy: -5.735 where: short stacking energy: -5.735 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -294.040697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.040697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.040697 (E_RNA) where: Base-Base interactions energy: -5.735 where: short stacking energy: -5.735 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -294.040697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.040697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.040697 (E_RNA) where: Base-Base interactions energy: -5.735 where: short stacking energy: -5.735 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -294.040697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.040697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.040697 (E_RNA) where: Base-Base interactions energy: -5.735 where: short stacking energy: -5.735 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -294.040697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.040697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.040697 (E_RNA) where: Base-Base interactions energy: -5.735 where: short stacking energy: -5.735 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -294.040697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.040697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.040697 (E_RNA) where: Base-Base interactions energy: -5.735 where: short stacking energy: -5.735 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -294.040697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.040697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.040697 (E_RNA) where: Base-Base interactions energy: -5.735 where: short stacking energy: -5.735 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -294.040697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.040697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.040697 (E_RNA) where: Base-Base interactions energy: -5.735 where: short stacking energy: -5.735 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -409.327625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.327625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.327625 (E_RNA) where: Base-Base interactions energy: -184.473 where: short stacking energy: -184.473 Base-Backbone interact. energy: -0.104 local terms energy: -224.750355 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -413.148444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.148444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.148444 (E_RNA) where: Base-Base interactions energy: -206.663 where: short stacking energy: -161.544 Base-Backbone interact. energy: -1.551 local terms energy: -204.934161 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -365.638222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.638222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.638222 (E_RNA) where: Base-Base interactions energy: -170.820 where: short stacking energy: -139.962 Base-Backbone interact. energy: -1.586 local terms energy: -193.232207 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -340.359894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.359894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.359894 (E_RNA) where: Base-Base interactions energy: -137.540 where: short stacking energy: -126.837 Base-Backbone interact. energy: 1.421 local terms energy: -204.241089 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -298.320383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.320383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.320383 (E_RNA) where: Base-Base interactions energy: -116.104 where: short stacking energy: -114.051 Base-Backbone interact. energy: -0.157 local terms energy: -182.059378 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -297.460866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.460866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.460866 (E_RNA) where: Base-Base interactions energy: -126.419 where: short stacking energy: -119.893 Base-Backbone interact. energy: -0.147 local terms energy: -170.895390 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -294.011672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.011672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.011672 (E_RNA) where: Base-Base interactions energy: -6.645 where: short stacking energy: -6.645 Base-Backbone interact. energy: -0.000 local terms energy: -287.366331 where: bonds (distance) C4'-P energy: -71.665 bonds (distance) P-C4' energy: -67.085 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -62.039 tors. eta vs tors. theta energy: -33.126 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -293.904852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.904852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.904852 (E_RNA) where: Base-Base interactions energy: -6.645 where: short stacking energy: -6.645 Base-Backbone interact. energy: -0.000 local terms energy: -287.259445 where: bonds (distance) C4'-P energy: -71.665 bonds (distance) P-C4' energy: -67.085 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -62.076 tors. eta vs tors. theta energy: -32.982 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -294.081757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.081757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.081757 (E_RNA) where: Base-Base interactions energy: -6.945 where: short stacking energy: -6.945 Base-Backbone interact. energy: -0.000 local terms energy: -287.136288 where: bonds (distance) C4'-P energy: -71.665 bonds (distance) P-C4' energy: -67.085 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -62.076 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -293.988352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.988352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.988352 (E_RNA) where: Base-Base interactions energy: -6.945 where: short stacking energy: -6.945 Base-Backbone interact. energy: -0.000 local terms energy: -287.042823 where: bonds (distance) C4'-P energy: -71.665 bonds (distance) P-C4' energy: -67.085 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -62.076 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -432.904552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.904552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.904552 (E_RNA) where: Base-Base interactions energy: -209.022 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.341 local terms energy: -223.541462 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -33.543 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -459.626759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.626759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.626759 (E_RNA) where: Base-Base interactions energy: -246.748 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.187 local terms energy: -212.692670 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -410.089410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.089410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.089410 (E_RNA) where: Base-Base interactions energy: -206.971 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.477 local terms energy: -202.640729 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -367.322710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.322710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.322710 (E_RNA) where: Base-Base interactions energy: -168.655 where: short stacking energy: -133.035 Base-Backbone interact. energy: 2.851 local terms energy: -201.518735 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -353.266384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.266384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.266384 (E_RNA) where: Base-Base interactions energy: -198.061 where: short stacking energy: -110.355 Base-Backbone interact. energy: -0.227 local terms energy: -154.979026 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -271.404458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.404458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.404458 (E_RNA) where: Base-Base interactions energy: -112.288 where: short stacking energy: -92.041 Base-Backbone interact. energy: -1.874 local terms energy: -157.242202 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -370.032597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.032597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.032597 (E_RNA) where: Base-Base interactions energy: -197.527 where: short stacking energy: -106.290 Base-Backbone interact. energy: -0.091 local terms energy: -172.414058 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -282.509876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.509876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.509876 (E_RNA) where: Base-Base interactions energy: -129.558 where: short stacking energy: -92.627 Base-Backbone interact. energy: -1.621 local terms energy: -151.330727 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -14.984 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -309.900496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.900496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.900496 (E_RNA) where: Base-Base interactions energy: -176.520 where: short stacking energy: -82.255 Base-Backbone interact. energy: 0.677 local terms energy: -134.057325 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: 2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -235.111932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.111932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.111932 (E_RNA) where: Base-Base interactions energy: -94.335 where: short stacking energy: -55.133 Base-Backbone interact. energy: 4.312 local terms energy: -145.089354 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: 5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -510.507503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.507503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.507503 (E_RNA) where: Base-Base interactions energy: -271.657 where: short stacking energy: -197.693 Base-Backbone interact. energy: 1.918 local terms energy: -240.768362 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -447.741150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.741150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.741150 (E_RNA) where: Base-Base interactions energy: -219.898 where: short stacking energy: -162.548 Base-Backbone interact. energy: -1.461 local terms energy: -226.381983 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -29.781 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -456.626384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.626384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.626384 (E_RNA) where: Base-Base interactions energy: -260.956 where: short stacking energy: -119.669 Base-Backbone interact. energy: -0.128 local terms energy: -195.541969 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -390.514519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.514519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.514519 (E_RNA) where: Base-Base interactions energy: -210.447 where: short stacking energy: -119.759 Base-Backbone interact. energy: -0.834 local terms energy: -179.232974 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -387.057613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.057613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.057613 (E_RNA) where: Base-Base interactions energy: -216.351 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.511 local terms energy: -170.195246 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -287.401656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.401656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.401656 (E_RNA) where: Base-Base interactions energy: -120.230 where: short stacking energy: -92.239 Base-Backbone interact. energy: 1.027 local terms energy: -168.199044 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -390.962463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.962463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.962463 (E_RNA) where: Base-Base interactions energy: -219.382 where: short stacking energy: -117.276 Base-Backbone interact. energy: -0.788 local terms energy: -170.792127 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -13.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -255.193444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.193444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.193444 (E_RNA) where: Base-Base interactions energy: -94.326 where: short stacking energy: -60.961 Base-Backbone interact. energy: -0.576 local terms energy: -160.291378 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -303.766751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.766751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.766751 (E_RNA) where: Base-Base interactions energy: -158.626 where: short stacking energy: -91.696 Base-Backbone interact. energy: -0.244 local terms energy: -144.896656 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -6.114 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -215.023805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.023805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.023805 (E_RNA) where: Base-Base interactions energy: -85.162 where: short stacking energy: -60.687 Base-Backbone interact. energy: 0.847 local terms energy: -130.709206 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: 6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -525.066741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.066741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.066741 (E_RNA) where: Base-Base interactions energy: -291.544 where: short stacking energy: -187.570 Base-Backbone interact. energy: -0.426 local terms energy: -233.096687 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -537.054147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.054147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.054147 (E_RNA) where: Base-Base interactions energy: -308.246 where: short stacking energy: -187.367 Base-Backbone interact. energy: -0.855 local terms energy: -227.952774 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -48.314 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -499.711876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.711876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.711876 (E_RNA) where: Base-Base interactions energy: -285.235 where: short stacking energy: -143.966 Base-Backbone interact. energy: -2.092 local terms energy: -212.384539 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -468.064494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.064494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.064494 (E_RNA) where: Base-Base interactions energy: -274.534 where: short stacking energy: -133.677 Base-Backbone interact. energy: 0.185 local terms energy: -193.715606 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -414.579031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.579031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.579031 (E_RNA) where: Base-Base interactions energy: -240.540 where: short stacking energy: -144.585 Base-Backbone interact. energy: 5.941 local terms energy: -179.980244 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -35.934 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: 5 Temperature: 1.150000 Total energy: -398.470793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.470793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.470793 (E_RNA) where: Base-Base interactions energy: -228.671 where: short stacking energy: -135.831 Base-Backbone interact. energy: -0.820 local terms energy: -168.980240 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -26.890 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -361.061821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.061821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.061821 (E_RNA) where: Base-Base interactions energy: -182.812 where: short stacking energy: -91.846 Base-Backbone interact. energy: -1.244 local terms energy: -177.005407 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -10.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -339.580136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.580136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.580136 (E_RNA) where: Base-Base interactions energy: -179.919 where: short stacking energy: -122.785 Base-Backbone interact. energy: 1.015 local terms energy: -160.676518 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -265.232846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.232846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.232846 (E_RNA) where: Base-Base interactions energy: -108.914 where: short stacking energy: -76.576 Base-Backbone interact. energy: 0.089 local terms energy: -156.407920 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -11.181 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -220.604889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.604889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.604889 (E_RNA) where: Base-Base interactions energy: -55.517 where: short stacking energy: -49.208 Base-Backbone interact. energy: -0.705 local terms energy: -164.382420 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: 5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -581.071698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.071698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071698 (E_RNA) where: Base-Base interactions energy: -336.084 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.952 local terms energy: -244.036086 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -49.645 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -508.595644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.595644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.595644 (E_RNA) where: Base-Base interactions energy: -284.215 where: short stacking energy: -178.207 Base-Backbone interact. energy: -0.024 local terms energy: -224.356383 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -45.664 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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -533.978055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.978055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.978055 (E_RNA) where: Base-Base interactions energy: -329.698 where: short stacking energy: -155.527 Base-Backbone interact. energy: -1.245 local terms energy: -203.034698 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -546.848157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.848157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.848157 (E_RNA) where: Base-Base interactions energy: -351.126 where: short stacking energy: -163.019 Base-Backbone interact. energy: 1.255 local terms energy: -196.976787 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -414.597486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.597486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.597486 (E_RNA) where: Base-Base interactions energy: -229.831 where: short stacking energy: -124.265 Base-Backbone interact. energy: 1.494 local terms energy: -186.260125 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -436.239809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.239809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.239809 (E_RNA) where: Base-Base interactions energy: -274.673 where: short stacking energy: -112.504 Base-Backbone interact. energy: -0.914 local terms energy: -160.652664 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -348.196335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.196335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.196335 (E_RNA) where: Base-Base interactions energy: -187.171 where: short stacking energy: -110.490 Base-Backbone interact. energy: 0.578 local terms energy: -161.602424 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -376.781354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.781354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.781354 (E_RNA) where: Base-Base interactions energy: -213.962 where: short stacking energy: -122.556 Base-Backbone interact. energy: 0.233 local terms energy: -163.052503 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -19.219 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -253.642472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.642472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.642472 (E_RNA) where: Base-Base interactions energy: -101.863 where: short stacking energy: -74.168 Base-Backbone interact. energy: -0.599 local terms energy: -151.180545 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -218.961231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.961231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.961231 (E_RNA) where: Base-Base interactions energy: -86.081 where: short stacking energy: -78.271 Base-Backbone interact. energy: 0.457 local terms energy: -133.336582 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -579.402010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.402010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.402010 (E_RNA) where: Base-Base interactions energy: -342.746 where: short stacking energy: -170.871 Base-Backbone interact. energy: -1.469 local terms energy: -235.186841 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -542.398333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.398333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.398333 (E_RNA) where: Base-Base interactions energy: -359.594 where: short stacking energy: -138.420 Base-Backbone interact. energy: -2.121 local terms energy: -180.683438 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -471.039119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.039119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.039119 (E_RNA) where: Base-Base interactions energy: -264.430 where: short stacking energy: -141.875 Base-Backbone interact. energy: 0.804 local terms energy: -207.412328 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -35.930 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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -524.894355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.894355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.894355 (E_RNA) where: Base-Base interactions energy: -347.052 where: short stacking energy: -152.803 Base-Backbone interact. energy: -1.696 local terms energy: -176.146516 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -433.162407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.162407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.162407 (E_RNA) where: Base-Base interactions energy: -248.291 where: short stacking energy: -129.278 Base-Backbone interact. energy: -0.268 local terms energy: -184.603162 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -31.751 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -478.374911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.374911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.374911 (E_RNA) where: Base-Base interactions energy: -284.078 where: short stacking energy: -140.582 Base-Backbone interact. energy: -0.521 local terms energy: -193.775932 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -390.023725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.023725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.023725 (E_RNA) where: Base-Base interactions energy: -223.745 where: short stacking energy: -126.656 Base-Backbone interact. energy: -0.992 local terms energy: -165.287178 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -22.685 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: 7 Temperature: 1.250000 Total energy: -488.643494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.643494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.643494 (E_RNA) where: Base-Base interactions energy: -314.837 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.566 local terms energy: -173.240412 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -35.242 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: 7 Temperature: 1.300000 Total energy: -231.760202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.760202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.760202 (E_RNA) where: Base-Base interactions energy: -93.410 where: short stacking energy: -66.927 Base-Backbone interact. energy: 3.570 local terms energy: -141.919407 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -204.267702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.267702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.267702 (E_RNA) where: Base-Base interactions energy: -70.498 where: short stacking energy: -63.169 Base-Backbone interact. energy: -1.665 local terms energy: -132.104558 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -8.967 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: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -631.329460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.329460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.329460 (E_RNA) where: Base-Base interactions energy: -398.711 where: short stacking energy: -202.732 Base-Backbone interact. energy: -1.395 local terms energy: -231.223438 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -554.921094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.921094 (E_RNA) where: Base-Base interactions energy: -355.540 where: short stacking energy: -151.808 Base-Backbone interact. energy: -1.445 local terms energy: -197.935528 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -577.498314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.498314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.498314 (E_RNA) where: Base-Base interactions energy: -362.897 where: short stacking energy: -173.672 Base-Backbone interact. energy: -3.303 local terms energy: -211.298182 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -446.211844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.211844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.211844 (E_RNA) where: Base-Base interactions energy: -256.616 where: short stacking energy: -133.343 Base-Backbone interact. energy: 2.028 local terms energy: -191.623503 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -499.958167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.958167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.958167 (E_RNA) where: Base-Base interactions energy: -300.809 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.706 local terms energy: -198.442656 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -366.515520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.515520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.515520 (E_RNA) where: Base-Base interactions energy: -197.538 where: short stacking energy: -116.641 Base-Backbone interact. energy: -0.763 local terms energy: -168.215066 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -445.737352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.737352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.737352 (E_RNA) where: Base-Base interactions energy: -278.718 where: short stacking energy: -131.133 Base-Backbone interact. energy: 1.035 local terms energy: -168.054159 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -393.278306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.278306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.278306 (E_RNA) where: Base-Base interactions energy: -218.890 where: short stacking energy: -114.021 Base-Backbone interact. energy: -0.906 local terms energy: -173.482633 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -232.450661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.450661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.450661 (E_RNA) where: Base-Base interactions energy: -110.946 where: short stacking energy: -75.750 Base-Backbone interact. energy: -1.661 local terms energy: -119.843414 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: 8.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -215.267869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.267869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.267869 (E_RNA) where: Base-Base interactions energy: -73.239 where: short stacking energy: -61.688 Base-Backbone interact. energy: 0.099 local terms energy: -142.128102 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -610.878155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.878155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.878155 (E_RNA) where: Base-Base interactions energy: -395.293 where: short stacking energy: -200.103 Base-Backbone interact. energy: 0.126 local terms energy: -215.711108 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -595.024075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.024075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024075 (E_RNA) where: Base-Base interactions energy: -365.325 where: short stacking energy: -186.590 Base-Backbone interact. energy: -1.602 local terms energy: -228.096954 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -563.960650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.960650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.960650 (E_RNA) where: Base-Base interactions energy: -366.419 where: short stacking energy: -179.378 Base-Backbone interact. energy: -1.345 local terms energy: -196.197060 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -544.966657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.966657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.966657 (E_RNA) where: Base-Base interactions energy: -341.184 where: short stacking energy: -182.005 Base-Backbone interact. energy: -0.564 local terms energy: -203.218287 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -39.124 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -428.214394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.214394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.214394 (E_RNA) where: Base-Base interactions energy: -221.341 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.823 local terms energy: -206.049923 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -34.898 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: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -457.642191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.642191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.642191 (E_RNA) where: Base-Base interactions energy: -278.985 where: short stacking energy: -133.948 Base-Backbone interact. energy: -1.856 local terms energy: -176.801353 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -355.931700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.931700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.931700 (E_RNA) where: Base-Base interactions energy: -206.217 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.417 local terms energy: -149.298594 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -423.443166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.443166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.443166 (E_RNA) where: Base-Base interactions energy: -255.836 where: short stacking energy: -135.745 Base-Backbone interact. energy: 0.218 local terms energy: -167.825511 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -20.564 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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -256.548986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.548986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.548986 (E_RNA) where: Base-Base interactions energy: -98.149 where: short stacking energy: -62.386 Base-Backbone interact. energy: -0.312 local terms energy: -158.087328 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: 2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -250.901168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.901168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.901168 (E_RNA) where: Base-Base interactions energy: -101.326 where: short stacking energy: -84.198 Base-Backbone interact. energy: 2.797 local terms energy: -152.372421 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -610.913599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.913599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.913599 (E_RNA) where: Base-Base interactions energy: -397.791 where: short stacking energy: -194.549 Base-Backbone interact. energy: -1.960 local terms energy: -211.162101 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -55.312 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: 10 Temperature: 0.950000 Total energy: -595.952787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.952787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.952787 (E_RNA) where: Base-Base interactions energy: -377.432 where: short stacking energy: -188.708 Base-Backbone interact. energy: -0.463 local terms energy: -218.058529 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -47.530 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: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -591.328447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.328447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.328447 (E_RNA) where: Base-Base interactions energy: -389.148 where: short stacking energy: -173.021 Base-Backbone interact. energy: -1.949 local terms energy: -200.231239 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -43.336 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: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -613.023597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.023597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.023597 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -176.718 Base-Backbone interact. energy: -0.658 local terms energy: -218.440613 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -40.963 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: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -546.950934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.950934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.950934 (E_RNA) where: Base-Base interactions energy: -356.909 where: short stacking energy: -138.683 Base-Backbone interact. energy: -1.739 local terms energy: -188.302188 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -443.571681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.571681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.571681 (E_RNA) where: Base-Base interactions energy: -270.746 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.681 local terms energy: -172.144075 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -451.914277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.914277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.914277 (E_RNA) where: Base-Base interactions energy: -257.378 where: short stacking energy: -138.073 Base-Backbone interact. energy: -0.499 local terms energy: -194.036991 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -309.688345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.688345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.688345 (E_RNA) where: Base-Base interactions energy: -153.411 where: short stacking energy: -83.028 Base-Backbone interact. energy: -0.905 local terms energy: -155.372431 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -219.972903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.972903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.972903 (E_RNA) where: Base-Base interactions energy: -84.367 where: short stacking energy: -70.598 Base-Backbone interact. energy: -0.532 local terms energy: -135.073803 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -2.965 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -251.379560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.379560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.379560 (E_RNA) where: Base-Base interactions energy: -115.099 where: short stacking energy: -62.417 Base-Backbone interact. energy: -0.558 local terms energy: -135.721870 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: 9.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -616.249112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.249112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.249112 (E_RNA) where: Base-Base interactions energy: -392.146 where: short stacking energy: -190.024 Base-Backbone interact. energy: -0.349 local terms energy: -223.753837 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -45.407 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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -612.744274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.744274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.744274 (E_RNA) where: Base-Base interactions energy: -399.088 where: short stacking energy: -183.752 Base-Backbone interact. energy: -2.471 local terms energy: -211.185400 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -599.799804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.799804 (E_RNA) where: Base-Base interactions energy: -381.295 where: short stacking energy: -199.723 Base-Backbone interact. energy: -0.940 local terms energy: -217.565447 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -50.265 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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -629.082928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.082928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.082928 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -208.996 Base-Backbone interact. energy: -0.795 local terms energy: -217.040692 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -57.342 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: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -515.034921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.034921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.034921 (E_RNA) where: Base-Base interactions energy: -319.409 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.866 local terms energy: -194.760053 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -33.037 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: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -461.123422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.123422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.123422 (E_RNA) where: Base-Base interactions energy: -270.980 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.503 local terms energy: -189.640323 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -428.436933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.436933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.436933 (E_RNA) where: Base-Base interactions energy: -262.369 where: short stacking energy: -141.252 Base-Backbone interact. energy: -0.419 local terms energy: -165.648653 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -305.381295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.381295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.381295 (E_RNA) where: Base-Base interactions energy: -157.126 where: short stacking energy: -82.911 Base-Backbone interact. energy: -1.847 local terms energy: -146.408343 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -242.016431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.016431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.016431 (E_RNA) where: Base-Base interactions energy: -98.877 where: short stacking energy: -69.273 Base-Backbone interact. energy: -1.032 local terms energy: -142.107759 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -2.866 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: 11 Temperature: 1.350000 Total energy: -194.609321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.609321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.609321 (E_RNA) where: Base-Base interactions energy: -79.141 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.544 local terms energy: -114.923872 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: 3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -625.859674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.859674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.859674 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.874 local terms energy: -217.620466 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -593.775066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.775066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.775066 (E_RNA) where: Base-Base interactions energy: -383.571 where: short stacking energy: -172.878 Base-Backbone interact. energy: -1.637 local terms energy: -208.566902 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -685.608511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.608511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.608511 (E_RNA) where: Base-Base interactions energy: -450.454 where: short stacking energy: -208.132 Base-Backbone interact. energy: -1.157 local terms energy: -233.997386 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -615.780913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.780913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.780913 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -185.465 Base-Backbone interact. energy: -1.047 local terms energy: -217.488528 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -529.566709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.566709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.566709 (E_RNA) where: Base-Base interactions energy: -330.113 where: short stacking energy: -174.346 Base-Backbone interact. energy: -0.887 local terms energy: -198.567653 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -33.362 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: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -457.910936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.910936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.910936 (E_RNA) where: Base-Base interactions energy: -270.132 where: short stacking energy: -133.063 Base-Backbone interact. energy: -0.728 local terms energy: -187.051007 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -400.618952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.618952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.618952 (E_RNA) where: Base-Base interactions energy: -234.753 where: short stacking energy: -104.773 Base-Backbone interact. energy: -0.829 local terms energy: -165.036821 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -12.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -362.417650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.417650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.417650 (E_RNA) where: Base-Base interactions energy: -193.191 where: short stacking energy: -125.084 Base-Backbone interact. energy: 0.928 local terms energy: -170.154720 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -240.246607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.246607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.246607 (E_RNA) where: Base-Base interactions energy: -95.358 where: short stacking energy: -90.641 Base-Backbone interact. energy: -0.839 local terms energy: -144.049804 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -195.731390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.731390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.731390 (E_RNA) where: Base-Base interactions energy: -69.850 where: short stacking energy: -56.679 Base-Backbone interact. energy: -1.055 local terms energy: -124.826435 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: 14.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -670.279157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.279157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.279157 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -197.471 Base-Backbone interact. energy: -0.162 local terms energy: -230.066366 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -705.315664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.315664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.315664 (E_RNA) where: Base-Base interactions energy: -460.905 where: short stacking energy: -222.119 Base-Backbone interact. energy: -0.520 local terms energy: -243.891098 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -62.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -571.343101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.343101 (E_RNA) where: Base-Base interactions energy: -373.852 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.885 local terms energy: -196.606171 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -626.205872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.205872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.205872 (E_RNA) where: Base-Base interactions energy: -413.844 where: short stacking energy: -193.192 Base-Backbone interact. energy: 1.620 local terms energy: -213.982241 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -46.721 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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -529.364492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.364492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.364492 (E_RNA) where: Base-Base interactions energy: -345.207 where: short stacking energy: -159.447 Base-Backbone interact. energy: 3.666 local terms energy: -187.822848 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -466.046546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.046546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.046546 (E_RNA) where: Base-Base interactions energy: -294.870 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.580 local terms energy: -170.596671 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -26.096 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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -428.950006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.950006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.950006 (E_RNA) where: Base-Base interactions energy: -239.373 where: short stacking energy: -141.775 Base-Backbone interact. energy: -0.441 local terms energy: -189.136746 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -396.623586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.623586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.623586 (E_RNA) where: Base-Base interactions energy: -209.006 where: short stacking energy: -113.105 Base-Backbone interact. energy: -0.982 local terms energy: -186.635809 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -20.578 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -221.885673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.885673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.885673 (E_RNA) where: Base-Base interactions energy: -77.474 where: short stacking energy: -59.010 Base-Backbone interact. energy: -0.716 local terms energy: -143.695515 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: 0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -220.776149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.776149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.776149 (E_RNA) where: Base-Base interactions energy: -84.898 where: short stacking energy: -68.452 Base-Backbone interact. energy: -0.680 local terms energy: -135.198002 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -657.086259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.086259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.086259 (E_RNA) where: Base-Base interactions energy: -434.399 where: short stacking energy: -194.598 Base-Backbone interact. energy: -1.519 local terms energy: -221.168263 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -720.471109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.471109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.471109 (E_RNA) where: Base-Base interactions energy: -471.765 where: short stacking energy: -220.170 Base-Backbone interact. energy: -1.280 local terms energy: -247.425958 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -67.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -620.349114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.349114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.349114 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -184.236 Base-Backbone interact. energy: -0.918 local terms energy: -216.423034 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -45.597 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -539.162025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.162025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.162025 (E_RNA) where: Base-Base interactions energy: -330.755 where: short stacking energy: -134.086 Base-Backbone interact. energy: 0.111 local terms energy: -208.517684 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -566.786303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.786303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.786303 (E_RNA) where: Base-Base interactions energy: -362.739 where: short stacking energy: -162.649 Base-Backbone interact. energy: 0.246 local terms energy: -204.293915 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -458.636067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.636067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.636067 (E_RNA) where: Base-Base interactions energy: -305.849 where: short stacking energy: -127.731 Base-Backbone interact. energy: -1.119 local terms energy: -151.668566 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -421.433461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.433461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.433461 (E_RNA) where: Base-Base interactions energy: -250.435 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.955 local terms energy: -170.043377 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -337.262994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.262994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.262994 (E_RNA) where: Base-Base interactions energy: -193.150 where: short stacking energy: -105.188 Base-Backbone interact. energy: 0.822 local terms energy: -144.934806 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -236.819935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.819935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.819935 (E_RNA) where: Base-Base interactions energy: -100.173 where: short stacking energy: -87.143 Base-Backbone interact. energy: -0.788 local terms energy: -135.859050 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -205.626868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.626868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.626868 (E_RNA) where: Base-Base interactions energy: -74.180 where: short stacking energy: -68.133 Base-Backbone interact. energy: 1.061 local terms energy: -132.507933 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -0.350 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: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -643.569219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.569219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.569219 (E_RNA) where: Base-Base interactions energy: -423.729 where: short stacking energy: -186.298 Base-Backbone interact. energy: -0.583 local terms energy: -219.257381 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -47.453 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -718.474734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.474734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.474734 (E_RNA) where: Base-Base interactions energy: -467.801 where: short stacking energy: -221.817 Base-Backbone interact. energy: -0.641 local terms energy: -250.033014 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -72.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -643.730435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.730435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.730435 (E_RNA) where: Base-Base interactions energy: -412.964 where: short stacking energy: -204.250 Base-Backbone interact. energy: -1.280 local terms energy: -229.486852 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -49.327 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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -583.195926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.195926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.195926 (E_RNA) where: Base-Base interactions energy: -368.602 where: short stacking energy: -176.424 Base-Backbone interact. energy: -3.041 local terms energy: -211.552317 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -546.489415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.489415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.489415 (E_RNA) where: Base-Base interactions energy: -353.098 where: short stacking energy: -179.230 Base-Backbone interact. energy: -2.472 local terms energy: -190.918640 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -448.919328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.919328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.919328 (E_RNA) where: Base-Base interactions energy: -275.478 where: short stacking energy: -148.225 Base-Backbone interact. energy: 1.964 local terms energy: -175.405398 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -453.444422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.444422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.444422 (E_RNA) where: Base-Base interactions energy: -273.849 where: short stacking energy: -136.361 Base-Backbone interact. energy: 3.780 local terms energy: -183.376154 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -324.046791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.046791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.046791 (E_RNA) where: Base-Base interactions energy: -165.109 where: short stacking energy: -87.504 Base-Backbone interact. energy: 0.052 local terms energy: -158.989309 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -217.907977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.907977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.907977 (E_RNA) where: Base-Base interactions energy: -79.680 where: short stacking energy: -68.774 Base-Backbone interact. energy: 0.115 local terms energy: -138.343393 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: 1.897 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -211.246785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.246785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.246785 (E_RNA) where: Base-Base interactions energy: -68.269 where: short stacking energy: -54.882 Base-Backbone interact. energy: 1.539 local terms energy: -144.517373 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: 8.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -717.513232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.513232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.513232 (E_RNA) where: Base-Base interactions energy: -473.264 where: short stacking energy: -230.908 Base-Backbone interact. energy: -0.837 local terms energy: -243.412560 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -63.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -666.708049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.708049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.708049 (E_RNA) where: Base-Base interactions energy: -443.938 where: short stacking energy: -191.907 Base-Backbone interact. energy: -1.797 local terms energy: -220.972679 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -46.426 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: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -621.383304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.383304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.383304 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -189.505 Base-Backbone interact. energy: -0.413 local terms energy: -210.359685 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -47.425 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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -640.852540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.852540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.852540 (E_RNA) where: Base-Base interactions energy: -434.849 where: short stacking energy: -195.533 Base-Backbone interact. energy: -1.058 local terms energy: -204.945442 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -520.243584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.243584 (E_RNA) where: Base-Base interactions energy: -323.731 where: short stacking energy: -128.063 Base-Backbone interact. energy: -2.068 local terms energy: -194.444264 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -469.279262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.279262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.279262 (E_RNA) where: Base-Base interactions energy: -299.846 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.323 local terms energy: -169.110348 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -467.367989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.367989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.367989 (E_RNA) where: Base-Base interactions energy: -275.377 where: short stacking energy: -148.426 Base-Backbone interact. energy: -0.894 local terms energy: -191.097230 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -357.019856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.019856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.019856 (E_RNA) where: Base-Base interactions energy: -209.052 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.206 local terms energy: -147.762139 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -228.166600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.166600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.166600 (E_RNA) where: Base-Base interactions energy: -90.417 where: short stacking energy: -70.877 Base-Backbone interact. energy: -0.569 local terms energy: -137.180885 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -241.131311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.131311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.131311 (E_RNA) where: Base-Base interactions energy: -85.194 where: short stacking energy: -83.287 Base-Backbone interact. energy: 2.100 local terms energy: -158.037019 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -752.040649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.040649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.040649 (E_RNA) where: Base-Base interactions energy: -488.291 where: short stacking energy: -240.557 Base-Backbone interact. energy: 0.142 local terms energy: -263.891886 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -74.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -676.620725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.620725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.620725 (E_RNA) where: Base-Base interactions energy: -445.401 where: short stacking energy: -212.522 Base-Backbone interact. energy: -0.691 local terms energy: -230.528804 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -56.882 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: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -646.677626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.677626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.677626 (E_RNA) where: Base-Base interactions energy: -448.808 where: short stacking energy: -186.330 Base-Backbone interact. energy: -0.354 local terms energy: -197.514963 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -594.496602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.496602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496602 (E_RNA) where: Base-Base interactions energy: -384.333 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.982 local terms energy: -209.182082 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -452.867828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.867828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.867828 (E_RNA) where: Base-Base interactions energy: -256.357 where: short stacking energy: -147.021 Base-Backbone interact. energy: -1.334 local terms energy: -195.176604 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -492.469156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.469156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.469156 (E_RNA) where: Base-Base interactions energy: -305.080 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.273 local terms energy: -187.116491 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -455.742299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.742299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.742299 (E_RNA) where: Base-Base interactions energy: -290.777 where: short stacking energy: -137.059 Base-Backbone interact. energy: -0.108 local terms energy: -164.857171 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -28.294 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: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -394.689098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.689098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.689098 (E_RNA) where: Base-Base interactions energy: -241.676 where: short stacking energy: -127.725 Base-Backbone interact. energy: -0.809 local terms energy: -152.204431 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -259.752068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.752068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.752068 (E_RNA) where: Base-Base interactions energy: -113.045 where: short stacking energy: -79.735 Base-Backbone interact. energy: -1.423 local terms energy: -145.284298 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -225.967097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.967097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.967097 (E_RNA) where: Base-Base interactions energy: -88.856 where: short stacking energy: -71.297 Base-Backbone interact. energy: 0.220 local terms energy: -137.330514 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: 0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -733.626726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.626726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.626726 (E_RNA) where: Base-Base interactions energy: -475.076 where: short stacking energy: -233.160 Base-Backbone interact. energy: -0.417 local terms energy: -258.134157 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -66.554 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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -655.648895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.648895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.648895 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -201.745 Base-Backbone interact. energy: -0.245 local terms energy: -232.507552 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -623.283481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.283481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.283481 (E_RNA) where: Base-Base interactions energy: -421.094 where: short stacking energy: -194.727 Base-Backbone interact. energy: -1.318 local terms energy: -200.871152 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -581.986992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.986992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986992 (E_RNA) where: Base-Base interactions energy: -375.354 where: short stacking energy: -165.453 Base-Backbone interact. energy: 0.627 local terms energy: -207.260089 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -565.195537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.195537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.195537 (E_RNA) where: Base-Base interactions energy: -370.476 where: short stacking energy: -160.387 Base-Backbone interact. energy: 0.951 local terms energy: -195.670516 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -38.948 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: 18 Temperature: 1.150000 Total energy: -441.969243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.969243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.969243 (E_RNA) where: Base-Base interactions energy: -262.450 where: short stacking energy: -119.553 Base-Backbone interact. energy: 4.145 local terms energy: -183.664240 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -435.024789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.024789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.024789 (E_RNA) where: Base-Base interactions energy: -250.739 where: short stacking energy: -125.241 Base-Backbone interact. energy: -0.851 local terms energy: -183.434814 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -25.642 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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -397.814854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.814854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.814854 (E_RNA) where: Base-Base interactions energy: -225.220 where: short stacking energy: -120.306 Base-Backbone interact. energy: -1.160 local terms energy: -171.434677 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -254.930841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.930841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.930841 (E_RNA) where: Base-Base interactions energy: -100.767 where: short stacking energy: -85.412 Base-Backbone interact. energy: -0.170 local terms energy: -153.994099 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -14.183 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: 18 Temperature: 1.350000 Total energy: -209.832954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.832954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.832954 (E_RNA) where: Base-Base interactions energy: -59.660 where: short stacking energy: -46.604 Base-Backbone interact. energy: -0.898 local terms energy: -149.275791 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -30.447 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: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -712.320681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.320681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.320681 (E_RNA) where: Base-Base interactions energy: -477.203 where: short stacking energy: -231.956 Base-Backbone interact. energy: 2.487 local terms energy: -237.605310 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -668.537499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.537499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.537499 (E_RNA) where: Base-Base interactions energy: -450.899 where: short stacking energy: -203.982 Base-Backbone interact. energy: -1.335 local terms energy: -216.303545 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -618.365877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.365877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.365877 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -200.307 Base-Backbone interact. energy: -0.540 local terms energy: -230.201772 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -625.385251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.385251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.385251 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -185.573 Base-Backbone interact. energy: -1.617 local terms energy: -230.267929 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -52.766 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: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -543.121138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.121138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.121138 (E_RNA) where: Base-Base interactions energy: -362.791 where: short stacking energy: -164.671 Base-Backbone interact. energy: -1.858 local terms energy: -178.471827 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -37.093 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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -437.315169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.315169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.315169 (E_RNA) where: Base-Base interactions energy: -282.620 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.924 local terms energy: -153.771035 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -401.727970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.727970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.727970 (E_RNA) where: Base-Base interactions energy: -240.255 where: short stacking energy: -137.554 Base-Backbone interact. energy: -1.992 local terms energy: -159.480584 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -395.326081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.326081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.326081 (E_RNA) where: Base-Base interactions energy: -230.775 where: short stacking energy: -133.918 Base-Backbone interact. energy: 1.058 local terms energy: -165.609819 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -227.847418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.847418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.847418 (E_RNA) where: Base-Base interactions energy: -80.902 where: short stacking energy: -70.653 Base-Backbone interact. energy: -0.040 local terms energy: -146.905041 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: 0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -222.350536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.350536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.350536 (E_RNA) where: Base-Base interactions energy: -86.197 where: short stacking energy: -72.841 Base-Backbone interact. energy: 1.525 local terms energy: -137.678832 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -737.995272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.995272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.995272 (E_RNA) where: Base-Base interactions energy: -495.791 where: short stacking energy: -229.538 Base-Backbone interact. energy: -0.763 local terms energy: -241.441354 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -68.358 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: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -655.280285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.280285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.280285 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -191.783 Base-Backbone interact. energy: -2.410 local terms energy: -221.148093 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -674.118731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.118731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.118731 (E_RNA) where: Base-Base interactions energy: -439.459 where: short stacking energy: -208.454 Base-Backbone interact. energy: -1.140 local terms energy: -233.518886 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -60.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -609.943892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.943892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.943892 (E_RNA) where: Base-Base interactions energy: -385.515 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.751 local terms energy: -223.677886 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -565.533547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.533547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533547 (E_RNA) where: Base-Base interactions energy: -364.396 where: short stacking energy: -160.294 Base-Backbone interact. energy: -1.085 local terms energy: -200.052513 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -497.205912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.205912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.205912 (E_RNA) where: Base-Base interactions energy: -302.497 where: short stacking energy: -158.426 Base-Backbone interact. energy: 0.596 local terms energy: -195.304377 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -29.366 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: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -416.352214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.352214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.352214 (E_RNA) where: Base-Base interactions energy: -247.163 where: short stacking energy: -131.975 Base-Backbone interact. energy: -0.806 local terms energy: -168.382795 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -368.447057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.447057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.447057 (E_RNA) where: Base-Base interactions energy: -196.609 where: short stacking energy: -99.209 Base-Backbone interact. energy: 0.667 local terms energy: -172.504769 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -277.454871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.454871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.454871 (E_RNA) where: Base-Base interactions energy: -131.312 where: short stacking energy: -76.898 Base-Backbone interact. energy: -0.665 local terms energy: -145.477894 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -3.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -205.904702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.904702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.904702 (E_RNA) where: Base-Base interactions energy: -83.397 where: short stacking energy: -72.544 Base-Backbone interact. energy: -0.674 local terms energy: -121.834048 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: 1.766 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: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -738.630243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.630243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.630243 (E_RNA) where: Base-Base interactions energy: -472.489 where: short stacking energy: -215.516 Base-Backbone interact. energy: -0.660 local terms energy: -265.481688 where: bonds (distance) C4'-P energy: -53.990 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -70.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -662.987126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.987126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.987126 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -196.835 Base-Backbone interact. energy: -0.376 local terms energy: -236.795712 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -674.632686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.632686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.632686 (E_RNA) where: Base-Base interactions energy: -426.273 where: short stacking energy: -212.191 Base-Backbone interact. energy: -0.558 local terms energy: -247.801326 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -62.954 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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -570.296070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.296070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.296070 (E_RNA) where: Base-Base interactions energy: -367.498 where: short stacking energy: -177.117 Base-Backbone interact. energy: -1.237 local terms energy: -201.560225 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -603.967010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.967010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.967010 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.955 local terms energy: -214.829143 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -508.258022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.258022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.258022 (E_RNA) where: Base-Base interactions energy: -312.074 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.914 local terms energy: -195.270314 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -31.739 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: 21 Temperature: 1.200000 Total energy: -386.363868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.363868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.363868 (E_RNA) where: Base-Base interactions energy: -203.469 where: short stacking energy: -109.798 Base-Backbone interact. energy: -0.643 local terms energy: -182.251757 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -362.374307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.374307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.374307 (E_RNA) where: Base-Base interactions energy: -196.683 where: short stacking energy: -114.042 Base-Backbone interact. energy: 3.212 local terms energy: -168.903296 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -284.568134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.568134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.568134 (E_RNA) where: Base-Base interactions energy: -142.715 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.697 local terms energy: -141.156172 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: 3.786 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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -196.526537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.526537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.526537 (E_RNA) where: Base-Base interactions energy: -63.188 where: short stacking energy: -55.501 Base-Backbone interact. energy: -0.210 local terms energy: -133.129020 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: 5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -742.932015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.932015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.932015 (E_RNA) where: Base-Base interactions energy: -478.108 where: short stacking energy: -219.946 Base-Backbone interact. energy: -1.625 local terms energy: -263.198762 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -68.467 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: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -658.975374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.975374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.975374 (E_RNA) where: Base-Base interactions energy: -428.200 where: short stacking energy: -190.603 Base-Backbone interact. energy: -1.039 local terms energy: -229.735989 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -46.849 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: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -686.674723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.674723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.674723 (E_RNA) where: Base-Base interactions energy: -446.333 where: short stacking energy: -202.502 Base-Backbone interact. energy: -0.606 local terms energy: -239.736128 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -59.686 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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -579.981470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.981470 (E_RNA) where: Base-Base interactions energy: -358.806 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.959 local terms energy: -220.216754 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -623.926922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.926922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.926922 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -180.291 Base-Backbone interact. energy: -1.301 local terms energy: -197.855277 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -556.042018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.042018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.042018 (E_RNA) where: Base-Base interactions energy: -367.562 where: short stacking energy: -145.534 Base-Backbone interact. energy: -2.254 local terms energy: -186.226190 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -28.518 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: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -389.253952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.253952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.253952 (E_RNA) where: Base-Base interactions energy: -232.517 where: short stacking energy: -104.473 Base-Backbone interact. energy: -0.929 local terms energy: -155.807839 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -27.231 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: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -388.233073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.233073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.233073 (E_RNA) where: Base-Base interactions energy: -218.432 where: short stacking energy: -107.917 Base-Backbone interact. energy: -1.953 local terms energy: -167.847359 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -12.261 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: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -232.239821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.239821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.239821 (E_RNA) where: Base-Base interactions energy: -85.955 where: short stacking energy: -65.785 Base-Backbone interact. energy: -0.668 local terms energy: -145.616460 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: 5.258 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -324.508922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.508922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.508922 (E_RNA) where: Base-Base interactions energy: -176.743 where: short stacking energy: -98.245 Base-Backbone interact. energy: 0.613 local terms energy: -148.378261 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -745.570818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.570818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.570818 (E_RNA) where: Base-Base interactions energy: -495.760 where: short stacking energy: -247.463 Base-Backbone interact. energy: -0.124 local terms energy: -249.687184 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -71.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -681.114232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.114232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.114232 (E_RNA) where: Base-Base interactions energy: -451.018 where: short stacking energy: -197.176 Base-Backbone interact. energy: -0.340 local terms energy: -229.756274 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -49.377 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -650.786750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.786750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.786750 (E_RNA) where: Base-Base interactions energy: -445.508 where: short stacking energy: -196.508 Base-Backbone interact. energy: -0.901 local terms energy: -204.377971 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -29.103 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: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -622.825299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.825299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.825299 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -161.789 Base-Backbone interact. energy: 0.083 local terms energy: -202.023549 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -38.764 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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -552.740535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.740535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.740535 (E_RNA) where: Base-Base interactions energy: -329.008 where: short stacking energy: -152.886 Base-Backbone interact. energy: -1.801 local terms energy: -221.932415 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -42.078 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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -556.799662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.799662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799662 (E_RNA) where: Base-Base interactions energy: -380.292 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.194 local terms energy: -176.313399 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -403.278060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.278060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.278060 (E_RNA) where: Base-Base interactions energy: -212.482 where: short stacking energy: -105.637 Base-Backbone interact. energy: -3.352 local terms energy: -187.444138 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -12.052 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: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -374.609612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.609612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.609612 (E_RNA) where: Base-Base interactions energy: -231.387 where: short stacking energy: -111.722 Base-Backbone interact. energy: -0.135 local terms energy: -143.087531 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -208.801703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.801703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.801703 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -62.154 Base-Backbone interact. energy: -0.238 local terms energy: -126.702779 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: 5.988 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: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -217.165860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.165860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.165860 (E_RNA) where: Base-Base interactions energy: -81.093 where: short stacking energy: -50.388 Base-Backbone interact. energy: -2.313 local terms energy: -133.759906 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: 9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -757.328891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.328891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.328891 (E_RNA) where: Base-Base interactions energy: -496.400 where: short stacking energy: -233.009 Base-Backbone interact. energy: 1.164 local terms energy: -262.093224 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -726.158123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.158123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.158123 (E_RNA) where: Base-Base interactions energy: -492.126 where: short stacking energy: -219.682 Base-Backbone interact. energy: 0.756 local terms energy: -234.788426 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -59.523 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: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -643.793344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.793344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.793344 (E_RNA) where: Base-Base interactions energy: -419.810 where: short stacking energy: -177.281 Base-Backbone interact. energy: -1.003 local terms energy: -222.980523 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -572.733126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.733126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.733126 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -179.988 Base-Backbone interact. energy: 0.104 local terms energy: -197.657269 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -660.146019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.146019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.146019 (E_RNA) where: Base-Base interactions energy: -430.479 where: short stacking energy: -196.198 Base-Backbone interact. energy: 0.639 local terms energy: -230.305825 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -527.963112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.963112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.963112 (E_RNA) where: Base-Base interactions energy: -350.517 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.117 local terms energy: -177.329020 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -418.713592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.713592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.713592 (E_RNA) where: Base-Base interactions energy: -244.157 where: short stacking energy: -114.449 Base-Backbone interact. energy: -1.375 local terms energy: -173.180665 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -386.725390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.725390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.725390 (E_RNA) where: Base-Base interactions energy: -206.295 where: short stacking energy: -122.283 Base-Backbone interact. energy: -0.427 local terms energy: -180.003135 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -24.973 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: 24 Temperature: 1.300000 Total energy: -243.461487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.461487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.461487 (E_RNA) where: Base-Base interactions energy: -100.533 where: short stacking energy: -72.771 Base-Backbone interact. energy: -0.308 local terms energy: -142.619878 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -219.424923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.424923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.424923 (E_RNA) where: Base-Base interactions energy: -83.978 where: short stacking energy: -64.907 Base-Backbone interact. energy: 1.640 local terms energy: -137.087311 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: 1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -757.574602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.574602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.574602 (E_RNA) where: Base-Base interactions energy: -504.222 where: short stacking energy: -230.776 Base-Backbone interact. energy: -0.233 local terms energy: -253.120556 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -66.685 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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -751.264580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.264580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.264580 (E_RNA) where: Base-Base interactions energy: -506.946 where: short stacking energy: -225.658 Base-Backbone interact. energy: -1.146 local terms energy: -243.172164 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -62.351 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -632.482718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.482718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.482718 (E_RNA) where: Base-Base interactions energy: -413.336 where: short stacking energy: -174.625 Base-Backbone interact. energy: -1.984 local terms energy: -217.162305 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -641.262748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.262748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.262748 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -189.608 Base-Backbone interact. energy: -1.150 local terms energy: -223.642518 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -526.938701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.938701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.938701 (E_RNA) where: Base-Base interactions energy: -344.815 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.620 local terms energy: -181.503797 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -529.706408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.706408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.706408 (E_RNA) where: Base-Base interactions energy: -326.908 where: short stacking energy: -148.635 Base-Backbone interact. energy: -2.306 local terms energy: -200.492250 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -31.767 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: 25 Temperature: 1.200000 Total energy: -404.381400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.381400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.381400 (E_RNA) where: Base-Base interactions energy: -258.426 where: short stacking energy: -126.313 Base-Backbone interact. energy: -1.685 local terms energy: -144.269882 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -15.535 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: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -348.913022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.913022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.913022 (E_RNA) where: Base-Base interactions energy: -201.212 where: short stacking energy: -95.155 Base-Backbone interact. energy: -0.674 local terms energy: -147.026085 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -243.268915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.268915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.268915 (E_RNA) where: Base-Base interactions energy: -126.390 where: short stacking energy: -100.201 Base-Backbone interact. energy: -0.714 local terms energy: -116.164048 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -3.791 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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -241.287185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.287185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.287185 (E_RNA) where: Base-Base interactions energy: -110.670 where: short stacking energy: -83.885 Base-Backbone interact. energy: 4.174 local terms energy: -134.791209 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -6.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -759.587538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.587538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.587538 (E_RNA) where: Base-Base interactions energy: -501.699 where: short stacking energy: -235.737 Base-Backbone interact. energy: 0.205 local terms energy: -258.093808 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -74.485 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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -726.310474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.310474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.310474 (E_RNA) where: Base-Base interactions energy: -490.630 where: short stacking energy: -221.983 Base-Backbone interact. energy: -1.312 local terms energy: -234.367936 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -58.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -655.204284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.204284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.204284 (E_RNA) where: Base-Base interactions energy: -449.938 where: short stacking energy: -202.680 Base-Backbone interact. energy: 0.517 local terms energy: -205.782810 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -46.954 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -621.101242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.101242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.101242 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -166.204 Base-Backbone interact. energy: -1.302 local terms energy: -220.104006 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -44.987 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -552.417845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.417845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.417845 (E_RNA) where: Base-Base interactions energy: -353.580 where: short stacking energy: -166.952 Base-Backbone interact. energy: -1.522 local terms energy: -197.315856 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -497.643153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.643153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.643153 (E_RNA) where: Base-Base interactions energy: -317.175 where: short stacking energy: -135.194 Base-Backbone interact. energy: 0.304 local terms energy: -180.772898 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -33.243 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: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -404.888333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.888333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.888333 (E_RNA) where: Base-Base interactions energy: -248.468 where: short stacking energy: -108.852 Base-Backbone interact. energy: 1.202 local terms energy: -157.623066 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -9.422 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: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -373.990806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.990806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.990806 (E_RNA) where: Base-Base interactions energy: -204.647 where: short stacking energy: -101.254 Base-Backbone interact. energy: -1.733 local terms energy: -167.610913 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -13.611 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: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -239.787610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.787610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.787610 (E_RNA) where: Base-Base interactions energy: -128.488 where: short stacking energy: -82.822 Base-Backbone interact. energy: 0.666 local terms energy: -111.965435 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: 5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -226.176089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.176089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.176089 (E_RNA) where: Base-Base interactions energy: -77.640 where: short stacking energy: -74.654 Base-Backbone interact. energy: -0.709 local terms energy: -147.827230 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -2.432 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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -753.920179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.920179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.920179 (E_RNA) where: Base-Base interactions energy: -497.875 where: short stacking energy: -243.001 Base-Backbone interact. energy: 0.392 local terms energy: -256.437638 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -72.969 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: 27 Temperature: 0.950000 Total energy: -687.880478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.880478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.880478 (E_RNA) where: Base-Base interactions energy: -453.498 where: short stacking energy: -190.784 Base-Backbone interact. energy: -1.292 local terms energy: -233.090554 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -718.758774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.758774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.758774 (E_RNA) where: Base-Base interactions energy: -479.317 where: short stacking energy: -232.346 Base-Backbone interact. energy: -0.098 local terms energy: -239.344222 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -65.522 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -643.796519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.796519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.796519 (E_RNA) where: Base-Base interactions energy: -436.767 where: short stacking energy: -180.367 Base-Backbone interact. energy: -0.960 local terms energy: -206.069792 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -42.291 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: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -567.150092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.150092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.150092 (E_RNA) where: Base-Base interactions energy: -364.711 where: short stacking energy: -189.024 Base-Backbone interact. energy: -1.000 local terms energy: -201.438623 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -52.178 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: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -480.878684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.878684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.878684 (E_RNA) where: Base-Base interactions energy: -297.207 where: short stacking energy: -134.115 Base-Backbone interact. energy: -2.447 local terms energy: -181.224658 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -24.313 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: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -477.061292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.061292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.061292 (E_RNA) where: Base-Base interactions energy: -293.780 where: short stacking energy: -132.339 Base-Backbone interact. energy: -0.805 local terms energy: -182.476444 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -33.310 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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -276.817285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.817285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.817285 (E_RNA) where: Base-Base interactions energy: -147.823 where: short stacking energy: -98.297 Base-Backbone interact. energy: -0.449 local terms energy: -128.544348 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -266.557172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.557172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.557172 (E_RNA) where: Base-Base interactions energy: -125.166 where: short stacking energy: -81.626 Base-Backbone interact. energy: -0.790 local terms energy: -140.601989 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -10.005 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -211.991712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.991712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.991712 (E_RNA) where: Base-Base interactions energy: -80.173 where: short stacking energy: -76.235 Base-Backbone interact. energy: 0.523 local terms energy: -132.341227 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: 3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -765.508564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.508564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.508564 (E_RNA) where: Base-Base interactions energy: -497.241 where: short stacking energy: -258.000 Base-Backbone interact. energy: 0.746 local terms energy: -269.014142 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -45.924 tors. eta vs tors. theta energy: -74.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -693.510678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.510678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.510678 (E_RNA) where: Base-Base interactions energy: -449.980 where: short stacking energy: -218.807 Base-Backbone interact. energy: -1.527 local terms energy: -242.003633 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -64.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -725.729621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.729621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.729621 (E_RNA) where: Base-Base interactions energy: -485.858 where: short stacking energy: -214.552 Base-Backbone interact. energy: -0.980 local terms energy: -238.890997 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -55.832 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -665.526199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.526199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.526199 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -195.537 Base-Backbone interact. energy: 1.077 local terms energy: -231.600916 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -55.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -563.914470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.914470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.914470 (E_RNA) where: Base-Base interactions energy: -359.794 where: short stacking energy: -186.286 Base-Backbone interact. energy: -1.045 local terms energy: -203.074988 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -544.373625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.373625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.373625 (E_RNA) where: Base-Base interactions energy: -352.141 where: short stacking energy: -170.309 Base-Backbone interact. energy: -3.623 local terms energy: -188.609989 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -486.470997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.470997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.470997 (E_RNA) where: Base-Base interactions energy: -302.967 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.075 local terms energy: -183.429086 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -277.241364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.241364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.241364 (E_RNA) where: Base-Base interactions energy: -135.743 where: short stacking energy: -88.833 Base-Backbone interact. energy: -1.675 local terms energy: -139.823804 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -21.869 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: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -232.747148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.747148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.747148 (E_RNA) where: Base-Base interactions energy: -95.977 where: short stacking energy: -53.190 Base-Backbone interact. energy: 1.403 local terms energy: -138.173248 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: 3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -205.652835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.652835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.652835 (E_RNA) where: Base-Base interactions energy: -65.260 where: short stacking energy: -50.996 Base-Backbone interact. energy: -0.293 local terms energy: -140.099388 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: 10.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -753.966931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.966931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.966931 (E_RNA) where: Base-Base interactions energy: -483.643 where: short stacking energy: -227.409 Base-Backbone interact. energy: -0.717 local terms energy: -269.606532 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -41.135 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -703.093718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.093718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.093718 (E_RNA) where: Base-Base interactions energy: -470.010 where: short stacking energy: -225.319 Base-Backbone interact. energy: -0.808 local terms energy: -232.275805 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -688.624589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.624589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.624589 (E_RNA) where: Base-Base interactions energy: -460.992 where: short stacking energy: -205.031 Base-Backbone interact. energy: -1.177 local terms energy: -226.455282 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -647.441645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.441645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.441645 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -179.870 Base-Backbone interact. energy: -0.859 local terms energy: -221.786411 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -31.685 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: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -572.881726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881726 (E_RNA) where: Base-Base interactions energy: -377.679 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.255 local terms energy: -194.948369 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -562.107658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.107658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.107658 (E_RNA) where: Base-Base interactions energy: -359.279 where: short stacking energy: -144.335 Base-Backbone interact. energy: 2.155 local terms energy: -204.983635 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -37.627 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: 29 Temperature: 1.200000 Total energy: -461.185661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.185661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.185661 (E_RNA) where: Base-Base interactions energy: -277.100 where: short stacking energy: -134.555 Base-Backbone interact. energy: 0.422 local terms energy: -184.507820 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -342.694861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.694861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.694861 (E_RNA) where: Base-Base interactions energy: -173.885 where: short stacking energy: -116.054 Base-Backbone interact. energy: -1.089 local terms energy: -167.720977 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -13.385 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: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -248.806149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.806149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.806149 (E_RNA) where: Base-Base interactions energy: -92.295 where: short stacking energy: -79.282 Base-Backbone interact. energy: -0.652 local terms energy: -155.859471 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -26.257 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: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -216.132638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.132638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.132638 (E_RNA) where: Base-Base interactions energy: -90.740 where: short stacking energy: -74.043 Base-Backbone interact. energy: -2.360 local terms energy: -123.031973 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: 2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -724.364213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.364213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.364213 (E_RNA) where: Base-Base interactions energy: -480.762 where: short stacking energy: -227.430 Base-Backbone interact. energy: -1.369 local terms energy: -242.233233 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -59.534 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: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -708.986585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.986585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.986585 (E_RNA) where: Base-Base interactions energy: -469.191 where: short stacking energy: -210.767 Base-Backbone interact. energy: -0.991 local terms energy: -238.804944 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -737.983180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.983180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.983180 (E_RNA) where: Base-Base interactions energy: -490.790 where: short stacking energy: -205.807 Base-Backbone interact. energy: -1.202 local terms energy: -245.991236 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -59.204 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -637.958441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.958441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.958441 (E_RNA) where: Base-Base interactions energy: -413.038 where: short stacking energy: -200.461 Base-Backbone interact. energy: 0.019 local terms energy: -224.939829 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -53.003 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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -580.253632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.253632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.253632 (E_RNA) where: Base-Base interactions energy: -389.695 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.541 local terms energy: -190.016933 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -36.788 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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -522.229602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.229602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.229602 (E_RNA) where: Base-Base interactions energy: -323.987 where: short stacking energy: -152.535 Base-Backbone interact. energy: 0.559 local terms energy: -198.801926 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -342.002975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.002975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.002975 (E_RNA) where: Base-Base interactions energy: -194.707 where: short stacking energy: -119.255 Base-Backbone interact. energy: -1.359 local terms energy: -145.936176 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -383.464465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.464465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.464465 (E_RNA) where: Base-Base interactions energy: -213.457 where: short stacking energy: -103.006 Base-Backbone interact. energy: -1.124 local terms energy: -168.882764 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -14.645 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: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -223.856099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.856099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.856099 (E_RNA) where: Base-Base interactions energy: -89.589 where: short stacking energy: -75.032 Base-Backbone interact. energy: -0.575 local terms energy: -133.691878 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: 4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -208.041164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.041164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.041164 (E_RNA) where: Base-Base interactions energy: -90.764 where: short stacking energy: -70.266 Base-Backbone interact. energy: -0.520 local terms energy: -116.757134 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -746.726081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.726081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.726081 (E_RNA) where: Base-Base interactions energy: -491.456 where: short stacking energy: -229.764 Base-Backbone interact. energy: -1.063 local terms energy: -254.207742 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -63.183 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: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -745.907701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.907701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.907701 (E_RNA) where: Base-Base interactions energy: -498.658 where: short stacking energy: -220.637 Base-Backbone interact. energy: -0.648 local terms energy: -246.602285 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -69.063 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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -706.793699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.793699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.793699 (E_RNA) where: Base-Base interactions energy: -467.825 where: short stacking energy: -213.004 Base-Backbone interact. energy: -1.004 local terms energy: -237.964184 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -54.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -652.188622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.188622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.188622 (E_RNA) where: Base-Base interactions energy: -450.011 where: short stacking energy: -194.236 Base-Backbone interact. energy: -1.985 local terms energy: -200.192321 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -41.339 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: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -556.118084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.118084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.118084 (E_RNA) where: Base-Base interactions energy: -355.555 where: short stacking energy: -169.700 Base-Backbone interact. energy: -1.549 local terms energy: -199.014320 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -40.066 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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -559.893200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.893200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.893200 (E_RNA) where: Base-Base interactions energy: -375.928 where: short stacking energy: -134.256 Base-Backbone interact. energy: -2.550 local terms energy: -181.415278 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -396.098891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.098891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.098891 (E_RNA) where: Base-Base interactions energy: -229.282 where: short stacking energy: -106.931 Base-Backbone interact. energy: -0.027 local terms energy: -166.789861 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -349.794253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.794253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.794253 (E_RNA) where: Base-Base interactions energy: -201.283 where: short stacking energy: -90.450 Base-Backbone interact. energy: -0.468 local terms energy: -148.043044 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -225.286145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.286145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.286145 (E_RNA) where: Base-Base interactions energy: -94.690 where: short stacking energy: -59.605 Base-Backbone interact. energy: 0.317 local terms energy: -130.912661 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: 11.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -224.339542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.339542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.339542 (E_RNA) where: Base-Base interactions energy: -92.970 where: short stacking energy: -71.808 Base-Backbone interact. energy: -1.304 local terms energy: -130.065979 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -27.108 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: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -766.226944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.226944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.226944 (E_RNA) where: Base-Base interactions energy: -521.570 where: short stacking energy: -228.145 Base-Backbone interact. energy: -1.270 local terms energy: -243.387714 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -62.711 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -703.869760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.869760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.869760 (E_RNA) where: Base-Base interactions energy: -467.816 where: short stacking energy: -213.899 Base-Backbone interact. energy: -0.029 local terms energy: -236.025322 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -59.595 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: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -681.685701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.685701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.685701 (E_RNA) where: Base-Base interactions energy: -462.541 where: short stacking energy: -197.322 Base-Backbone interact. energy: 0.059 local terms energy: -219.203697 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -48.626 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: 32 Temperature: 1.050000 Total energy: -701.903501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.903501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.903501 (E_RNA) where: Base-Base interactions energy: -479.939 where: short stacking energy: -185.466 Base-Backbone interact. energy: -1.317 local terms energy: -220.647680 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -57.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -592.096823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.096823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.096823 (E_RNA) where: Base-Base interactions energy: -384.448 where: short stacking energy: -154.910 Base-Backbone interact. energy: -1.014 local terms energy: -206.635262 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -574.082212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.082212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.082212 (E_RNA) where: Base-Base interactions energy: -368.415 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.902 local terms energy: -204.765485 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -40.240 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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -492.578981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.578981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.578981 (E_RNA) where: Base-Base interactions energy: -311.018 where: short stacking energy: -117.498 Base-Backbone interact. energy: -0.546 local terms energy: -181.014287 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -367.822002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.822002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.822002 (E_RNA) where: Base-Base interactions energy: -207.452 where: short stacking energy: -110.298 Base-Backbone interact. energy: -0.560 local terms energy: -159.809708 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -218.804109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.804109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.804109 (E_RNA) where: Base-Base interactions energy: -75.633 where: short stacking energy: -66.386 Base-Backbone interact. energy: -0.533 local terms energy: -142.638136 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -215.249814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.249814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.249814 (E_RNA) where: Base-Base interactions energy: -95.417 where: short stacking energy: -63.980 Base-Backbone interact. energy: 1.978 local terms energy: -121.810312 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: 3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -754.913350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.913350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.913350 (E_RNA) where: Base-Base interactions energy: -502.891 where: short stacking energy: -220.415 Base-Backbone interact. energy: -0.731 local terms energy: -251.291412 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -709.973641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.973641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.973641 (E_RNA) where: Base-Base interactions energy: -447.020 where: short stacking energy: -226.130 Base-Backbone interact. energy: -1.105 local terms energy: -261.848414 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -690.126752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.126752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.126752 (E_RNA) where: Base-Base interactions energy: -474.939 where: short stacking energy: -183.488 Base-Backbone interact. energy: -0.522 local terms energy: -214.666100 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -50.037 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: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -692.309820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.309820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.309820 (E_RNA) where: Base-Base interactions energy: -475.051 where: short stacking energy: -188.308 Base-Backbone interact. energy: -0.150 local terms energy: -217.108795 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -32.668 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -607.017816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.017816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.017816 (E_RNA) where: Base-Base interactions energy: -410.610 where: short stacking energy: -178.566 Base-Backbone interact. energy: 6.644 local terms energy: -203.052118 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -568.534464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.534464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534464 (E_RNA) where: Base-Base interactions energy: -373.083 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.079 local terms energy: -195.372873 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -40.758 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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -565.122994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.122994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.122994 (E_RNA) where: Base-Base interactions energy: -373.432 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.026 local terms energy: -191.665218 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -368.617271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.617271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.617271 (E_RNA) where: Base-Base interactions energy: -212.196 where: short stacking energy: -113.268 Base-Backbone interact. energy: -3.568 local terms energy: -152.853593 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -6.568 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -233.319447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.319447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.319447 (E_RNA) where: Base-Base interactions energy: -90.318 where: short stacking energy: -57.957 Base-Backbone interact. energy: 0.879 local terms energy: -143.880770 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -208.957414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.957414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.957414 (E_RNA) where: Base-Base interactions energy: -85.262 where: short stacking energy: -56.039 Base-Backbone interact. energy: 2.840 local terms energy: -126.535999 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: 4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -739.599032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.599032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.599032 (E_RNA) where: Base-Base interactions energy: -498.189 where: short stacking energy: -226.310 Base-Backbone interact. energy: -0.196 local terms energy: -241.214267 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -62.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -716.516587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.516587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.516587 (E_RNA) where: Base-Base interactions energy: -470.913 where: short stacking energy: -219.122 Base-Backbone interact. energy: -0.729 local terms energy: -244.874765 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -718.574764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.574764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.574764 (E_RNA) where: Base-Base interactions energy: -490.683 where: short stacking energy: -209.729 Base-Backbone interact. energy: -0.288 local terms energy: -227.604001 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -62.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -667.885925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.885925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.885925 (E_RNA) where: Base-Base interactions energy: -455.523 where: short stacking energy: -209.534 Base-Backbone interact. energy: -1.669 local terms energy: -210.693903 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -630.657882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.657882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.657882 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -190.700 Base-Backbone interact. energy: -1.242 local terms energy: -214.568268 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -45.836 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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -586.600770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.600770 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.538 local terms energy: -195.899463 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -558.652122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.652122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.652122 (E_RNA) where: Base-Base interactions energy: -377.338 where: short stacking energy: -159.352 Base-Backbone interact. energy: -1.220 local terms energy: -180.094966 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -408.648463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.648463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.648463 (E_RNA) where: Base-Base interactions energy: -244.807 where: short stacking energy: -115.434 Base-Backbone interact. energy: 2.819 local terms energy: -166.660455 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -26.869 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: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -232.092039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.092039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.092039 (E_RNA) where: Base-Base interactions energy: -97.348 where: short stacking energy: -72.736 Base-Backbone interact. energy: 0.474 local terms energy: -135.218533 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: 3.547 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: 34 Temperature: 1.350000 Total energy: -263.350119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.350119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.350119 (E_RNA) where: Base-Base interactions energy: -124.920 where: short stacking energy: -72.642 Base-Backbone interact. energy: -1.079 local terms energy: -137.350710 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -751.538453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.538453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.538453 (E_RNA) where: Base-Base interactions energy: -507.782 where: short stacking energy: -239.293 Base-Backbone interact. energy: -0.079 local terms energy: -243.677821 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -748.314940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.314940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.314940 (E_RNA) where: Base-Base interactions energy: -505.628 where: short stacking energy: -217.844 Base-Backbone interact. energy: -1.954 local terms energy: -240.732879 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -63.083 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -691.104687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.104687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.104687 (E_RNA) where: Base-Base interactions energy: -466.542 where: short stacking energy: -230.949 Base-Backbone interact. energy: -1.217 local terms energy: -223.345715 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -675.245046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.245046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.245046 (E_RNA) where: Base-Base interactions energy: -464.261 where: short stacking energy: -194.670 Base-Backbone interact. energy: -1.412 local terms energy: -209.572474 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -53.871 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: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -668.197172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.197172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.197172 (E_RNA) where: Base-Base interactions energy: -440.202 where: short stacking energy: -203.814 Base-Backbone interact. energy: -0.534 local terms energy: -227.461195 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -570.899632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.899632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.899632 (E_RNA) where: Base-Base interactions energy: -372.186 where: short stacking energy: -163.543 Base-Backbone interact. energy: -2.722 local terms energy: -195.991622 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -37.749 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: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -546.517452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.517452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.517452 (E_RNA) where: Base-Base interactions energy: -359.692 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.500 local terms energy: -186.325284 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -406.544102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.544102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.544102 (E_RNA) where: Base-Base interactions energy: -244.058 where: short stacking energy: -124.538 Base-Backbone interact. energy: -0.196 local terms energy: -162.290101 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -254.875763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.875763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.875763 (E_RNA) where: Base-Base interactions energy: -106.245 where: short stacking energy: -80.278 Base-Backbone interact. energy: 1.188 local terms energy: -149.818135 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -290.914239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.914239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.914239 (E_RNA) where: Base-Base interactions energy: -141.084 where: short stacking energy: -75.435 Base-Backbone interact. energy: 0.258 local terms energy: -150.087830 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: 2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -734.288965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.288965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.288965 (E_RNA) where: Base-Base interactions energy: -493.789 where: short stacking energy: -212.418 Base-Backbone interact. energy: 0.316 local terms energy: -240.815837 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -58.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -748.000468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.000468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.000468 (E_RNA) where: Base-Base interactions energy: -508.686 where: short stacking energy: -222.670 Base-Backbone interact. energy: 2.435 local terms energy: -241.749699 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -716.755378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.755378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.755378 (E_RNA) where: Base-Base interactions energy: -495.335 where: short stacking energy: -204.918 Base-Backbone interact. energy: -1.634 local terms energy: -219.786335 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -53.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -669.265556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.265556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.265556 (E_RNA) where: Base-Base interactions energy: -426.141 where: short stacking energy: -208.339 Base-Backbone interact. energy: -0.360 local terms energy: -242.764945 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -61.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -672.139921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.139921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.139921 (E_RNA) where: Base-Base interactions energy: -447.671 where: short stacking energy: -216.446 Base-Backbone interact. energy: 0.705 local terms energy: -225.173514 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -62.797 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: 36 Temperature: 1.150000 Total energy: -590.805502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.805502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805502 (E_RNA) where: Base-Base interactions energy: -371.839 where: short stacking energy: -160.782 Base-Backbone interact. energy: 0.089 local terms energy: -219.055017 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -40.126 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: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -533.402444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.402444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.402444 (E_RNA) where: Base-Base interactions energy: -347.212 where: short stacking energy: -153.250 Base-Backbone interact. energy: 1.488 local terms energy: -187.678231 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -381.980922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.980922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.980922 (E_RNA) where: Base-Base interactions energy: -221.098 where: short stacking energy: -103.407 Base-Backbone interact. energy: -0.080 local terms energy: -160.803009 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -358.587232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.587232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.587232 (E_RNA) where: Base-Base interactions energy: -208.300 where: short stacking energy: -92.318 Base-Backbone interact. energy: 0.914 local terms energy: -151.200416 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -10.654 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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -206.433048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.433048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.433048 (E_RNA) where: Base-Base interactions energy: -84.182 where: short stacking energy: -59.125 Base-Backbone interact. energy: 2.284 local terms energy: -124.535700 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: 2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -742.990464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.990464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.990464 (E_RNA) where: Base-Base interactions energy: -507.667 where: short stacking energy: -206.407 Base-Backbone interact. energy: -1.097 local terms energy: -234.226278 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -754.988136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.988136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.988136 (E_RNA) where: Base-Base interactions energy: -524.954 where: short stacking energy: -217.880 Base-Backbone interact. energy: -0.561 local terms energy: -229.472698 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -742.632852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.632852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.632852 (E_RNA) where: Base-Base interactions energy: -503.102 where: short stacking energy: -216.419 Base-Backbone interact. energy: -0.434 local terms energy: -239.096130 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -657.906155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.906155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.906155 (E_RNA) where: Base-Base interactions energy: -440.580 where: short stacking energy: -192.480 Base-Backbone interact. energy: -0.580 local terms energy: -216.746523 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -630.554965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.554965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.554965 (E_RNA) where: Base-Base interactions energy: -413.207 where: short stacking energy: -211.482 Base-Backbone interact. energy: 0.132 local terms energy: -217.479553 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -601.094679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.094679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.094679 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -166.621 Base-Backbone interact. energy: -1.076 local terms energy: -203.056748 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -36.535 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: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -535.080328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.080328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.080328 (E_RNA) where: Base-Base interactions energy: -341.460 where: short stacking energy: -138.520 Base-Backbone interact. energy: 0.375 local terms energy: -193.995369 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -394.833564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.833564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.833564 (E_RNA) where: Base-Base interactions energy: -232.269 where: short stacking energy: -109.388 Base-Backbone interact. energy: -1.047 local terms energy: -161.518198 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -360.286833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.286833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.286833 (E_RNA) where: Base-Base interactions energy: -209.228 where: short stacking energy: -93.373 Base-Backbone interact. energy: 2.012 local terms energy: -153.070502 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -227.043646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.043646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.043646 (E_RNA) where: Base-Base interactions energy: -99.199 where: short stacking energy: -64.100 Base-Backbone interact. energy: 7.090 local terms energy: -134.934492 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: 0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -766.773677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.773677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.773677 (E_RNA) where: Base-Base interactions energy: -527.745 where: short stacking energy: -225.333 Base-Backbone interact. energy: -0.884 local terms energy: -238.144809 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -732.521180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.521180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.521180 (E_RNA) where: Base-Base interactions energy: -500.548 where: short stacking energy: -201.371 Base-Backbone interact. energy: -0.302 local terms energy: -231.671520 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -738.426483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.426483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.426483 (E_RNA) where: Base-Base interactions energy: -493.179 where: short stacking energy: -209.243 Base-Backbone interact. energy: -2.495 local terms energy: -242.752249 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -728.614752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.614752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.614752 (E_RNA) where: Base-Base interactions energy: -476.797 where: short stacking energy: -232.528 Base-Backbone interact. energy: -3.762 local terms energy: -248.055913 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -66.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -586.532214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.532214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.532214 (E_RNA) where: Base-Base interactions energy: -400.350 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.883 local terms energy: -185.299203 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -33.317 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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -616.942150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.942150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.942150 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -181.427 Base-Backbone interact. energy: -1.399 local terms energy: -207.940486 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.662 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: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -537.593399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.593399 (E_RNA) where: Base-Base interactions energy: -353.736 where: short stacking energy: -161.275 Base-Backbone interact. energy: -1.415 local terms energy: -182.442654 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -396.764569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.764569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.764569 (E_RNA) where: Base-Base interactions energy: -230.921 where: short stacking energy: -124.046 Base-Backbone interact. energy: -0.786 local terms energy: -165.057475 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -20.058 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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -348.276358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.276358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.276358 (E_RNA) where: Base-Base interactions energy: -193.567 where: short stacking energy: -114.645 Base-Backbone interact. energy: 2.816 local terms energy: -157.524700 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -243.766461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.766461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.766461 (E_RNA) where: Base-Base interactions energy: -104.324 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.756 local terms energy: -138.685796 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -764.954321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.954321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.954321 (E_RNA) where: Base-Base interactions energy: -519.605 where: short stacking energy: -216.197 Base-Backbone interact. energy: -0.367 local terms energy: -244.982004 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -743.583271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.583271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.583271 (E_RNA) where: Base-Base interactions energy: -520.551 where: short stacking energy: -214.990 Base-Backbone interact. energy: -1.349 local terms energy: -221.683483 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -736.512004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.512004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.512004 (E_RNA) where: Base-Base interactions energy: -507.469 where: short stacking energy: -219.617 Base-Backbone interact. energy: 2.650 local terms energy: -231.692995 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -61.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -688.213802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.213802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.213802 (E_RNA) where: Base-Base interactions energy: -451.427 where: short stacking energy: -183.066 Base-Backbone interact. energy: -0.356 local terms energy: -236.430629 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -57.117 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: 39 Temperature: 1.100000 Total energy: -587.503543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503543 (E_RNA) where: Base-Base interactions energy: -393.191 where: short stacking energy: -182.892 Base-Backbone interact. energy: 0.228 local terms energy: -194.541045 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -42.110 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -600.463754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.463754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.463754 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -202.122 Base-Backbone interact. energy: -1.193 local terms energy: -199.595644 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -53.908 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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -533.837372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.837372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.837372 (E_RNA) where: Base-Base interactions energy: -345.890 where: short stacking energy: -155.413 Base-Backbone interact. energy: -1.180 local terms energy: -186.767910 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -42.669 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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -392.957960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.957960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.957960 (E_RNA) where: Base-Base interactions energy: -248.221 where: short stacking energy: -120.592 Base-Backbone interact. energy: 0.566 local terms energy: -145.302975 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -17.848 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: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -333.652213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.652213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.652213 (E_RNA) where: Base-Base interactions energy: -185.066 where: short stacking energy: -91.892 Base-Backbone interact. energy: 3.939 local terms energy: -152.525686 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -10.712 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: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -222.883798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.883798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.883798 (E_RNA) where: Base-Base interactions energy: -84.415 where: short stacking energy: -59.603 Base-Backbone interact. energy: 0.359 local terms energy: -138.827555 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: 5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -743.460786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.460786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.460786 (E_RNA) where: Base-Base interactions energy: -501.038 where: short stacking energy: -210.735 Base-Backbone interact. energy: -0.664 local terms energy: -241.758451 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -753.067382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.067382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.067382 (E_RNA) where: Base-Base interactions energy: -525.996 where: short stacking energy: -219.251 Base-Backbone interact. energy: 2.217 local terms energy: -229.288261 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -52.682 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -708.247523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.247523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.247523 (E_RNA) where: Base-Base interactions energy: -487.051 where: short stacking energy: -200.527 Base-Backbone interact. energy: 1.441 local terms energy: -222.637554 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -685.770250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.770250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.770250 (E_RNA) where: Base-Base interactions energy: -463.144 where: short stacking energy: -197.469 Base-Backbone interact. energy: -1.165 local terms energy: -221.460903 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -53.526 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: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -621.186388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.186388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.186388 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -186.509 Base-Backbone interact. energy: -0.543 local terms energy: -198.071115 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -40.918 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: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -604.731222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.731222 (E_RNA) where: Base-Base interactions energy: -382.503 where: short stacking energy: -196.574 Base-Backbone interact. energy: -0.516 local terms energy: -221.712872 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -56.753 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -577.263868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.263868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.263868 (E_RNA) where: Base-Base interactions energy: -376.631 where: short stacking energy: -160.148 Base-Backbone interact. energy: -2.584 local terms energy: -198.049489 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -37.974 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -380.748540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.748540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.748540 (E_RNA) where: Base-Base interactions energy: -214.187 where: short stacking energy: -121.533 Base-Backbone interact. energy: -0.608 local terms energy: -165.953519 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -32.957 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: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -305.405168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.405168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.405168 (E_RNA) where: Base-Base interactions energy: -164.442 where: short stacking energy: -86.978 Base-Backbone interact. energy: -0.018 local terms energy: -140.945585 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -357.326832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.326832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.326832 (E_RNA) where: Base-Base interactions energy: -185.647 where: short stacking energy: -93.233 Base-Backbone interact. energy: -1.546 local terms energy: -170.133731 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -755.427409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.427409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.427409 (E_RNA) where: Base-Base interactions energy: -496.272 where: short stacking energy: -224.231 Base-Backbone interact. energy: -0.904 local terms energy: -258.251796 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -73.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -770.528087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.528087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.528087 (E_RNA) where: Base-Base interactions energy: -516.822 where: short stacking energy: -218.503 Base-Backbone interact. energy: -1.378 local terms energy: -252.327718 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -702.911376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.911376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.911376 (E_RNA) where: Base-Base interactions energy: -452.877 where: short stacking energy: -205.600 Base-Backbone interact. energy: -0.846 local terms energy: -249.188642 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -643.017148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.017148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.017148 (E_RNA) where: Base-Base interactions energy: -439.438 where: short stacking energy: -194.068 Base-Backbone interact. energy: 0.076 local terms energy: -203.655788 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -41.610 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -637.515383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.515383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.515383 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -184.105 Base-Backbone interact. energy: -0.830 local terms energy: -196.434332 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -612.304871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.304871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.304871 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -179.050 Base-Backbone interact. energy: -0.118 local terms energy: -223.613453 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -53.796 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: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -564.675991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.675991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.675991 (E_RNA) where: Base-Base interactions energy: -384.656 where: short stacking energy: -159.333 Base-Backbone interact. energy: 0.250 local terms energy: -180.270290 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -350.659575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.659575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.659575 (E_RNA) where: Base-Base interactions energy: -196.771 where: short stacking energy: -100.480 Base-Backbone interact. energy: -1.900 local terms energy: -151.989080 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -309.576573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.576573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.576573 (E_RNA) where: Base-Base interactions energy: -159.201 where: short stacking energy: -87.690 Base-Backbone interact. energy: 1.363 local terms energy: -151.739110 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -350.611933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.611933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.611933 (E_RNA) where: Base-Base interactions energy: -209.522 where: short stacking energy: -122.973 Base-Backbone interact. energy: -1.086 local terms energy: -140.003624 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -769.757596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.757596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.757596 (E_RNA) where: Base-Base interactions energy: -525.005 where: short stacking energy: -229.203 Base-Backbone interact. energy: -0.709 local terms energy: -244.043463 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -66.781 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: 42 Temperature: 0.950000 Total energy: -733.073045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.073045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.073045 (E_RNA) where: Base-Base interactions energy: -499.820 where: short stacking energy: -224.749 Base-Backbone interact. energy: -2.530 local terms energy: -230.723886 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -64.703 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: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -716.662017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.662017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.662017 (E_RNA) where: Base-Base interactions energy: -482.720 where: short stacking energy: -217.285 Base-Backbone interact. energy: -0.768 local terms energy: -233.173929 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -63.512 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -680.413681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.413681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.413681 (E_RNA) where: Base-Base interactions energy: -451.701 where: short stacking energy: -196.994 Base-Backbone interact. energy: -2.014 local terms energy: -226.698854 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -34.567 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: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -653.091540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.091540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.091540 (E_RNA) where: Base-Base interactions energy: -441.506 where: short stacking energy: -186.910 Base-Backbone interact. energy: -1.956 local terms energy: -209.629950 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -59.187 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: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -570.593106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.593106 (E_RNA) where: Base-Base interactions energy: -358.203 where: short stacking energy: -160.969 Base-Backbone interact. energy: -1.378 local terms energy: -211.012205 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -46.789 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: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -507.881625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.881625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.881625 (E_RNA) where: Base-Base interactions energy: -313.843 where: short stacking energy: -149.000 Base-Backbone interact. energy: 0.731 local terms energy: -194.770320 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -344.390804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.390804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.390804 (E_RNA) where: Base-Base interactions energy: -171.192 where: short stacking energy: -99.501 Base-Backbone interact. energy: -0.797 local terms energy: -172.402024 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -316.400026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.400026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.400026 (E_RNA) where: Base-Base interactions energy: -177.333 where: short stacking energy: -105.047 Base-Backbone interact. energy: 3.033 local terms energy: -142.099862 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -329.301875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.301875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.301875 (E_RNA) where: Base-Base interactions energy: -197.667 where: short stacking energy: -102.056 Base-Backbone interact. energy: 1.909 local terms energy: -133.544594 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -774.961613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.961613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.961613 (E_RNA) where: Base-Base interactions energy: -525.820 where: short stacking energy: -236.703 Base-Backbone interact. energy: -0.172 local terms energy: -248.969268 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -58.774 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: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -724.841911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.841911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.841911 (E_RNA) where: Base-Base interactions energy: -484.654 where: short stacking energy: -217.648 Base-Backbone interact. energy: -1.429 local terms energy: -238.758517 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -53.084 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -696.907638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.907638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.907638 (E_RNA) where: Base-Base interactions energy: -475.726 where: short stacking energy: -207.089 Base-Backbone interact. energy: 0.136 local terms energy: -221.317216 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -671.883214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.883214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.883214 (E_RNA) where: Base-Base interactions energy: -463.237 where: short stacking energy: -203.103 Base-Backbone interact. energy: -0.432 local terms energy: -208.214183 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -667.957047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.957047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.957047 (E_RNA) where: Base-Base interactions energy: -459.757 where: short stacking energy: -201.823 Base-Backbone interact. energy: -1.538 local terms energy: -206.661984 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -56.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -576.819372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.819372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.819372 (E_RNA) where: Base-Base interactions energy: -366.976 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.369 local terms energy: -209.474389 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -507.386425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.386425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.386425 (E_RNA) where: Base-Base interactions energy: -310.858 where: short stacking energy: -139.837 Base-Backbone interact. energy: 0.032 local terms energy: -196.560843 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -318.940227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.940227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.940227 (E_RNA) where: Base-Base interactions energy: -173.006 where: short stacking energy: -114.495 Base-Backbone interact. energy: -0.128 local terms energy: -145.807017 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -286.803954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.803954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.803954 (E_RNA) where: Base-Base interactions energy: -142.921 where: short stacking energy: -90.498 Base-Backbone interact. energy: 0.528 local terms energy: -144.411399 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -352.307515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.307515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.307515 (E_RNA) where: Base-Base interactions energy: -195.085 where: short stacking energy: -83.750 Base-Backbone interact. energy: -0.097 local terms energy: -157.125845 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -760.635694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.635694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.635694 (E_RNA) where: Base-Base interactions energy: -526.812 where: short stacking energy: -219.395 Base-Backbone interact. energy: -1.100 local terms energy: -232.724454 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -62.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -698.622977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.622977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.622977 (E_RNA) where: Base-Base interactions energy: -456.008 where: short stacking energy: -218.110 Base-Backbone interact. energy: 0.633 local terms energy: -243.248583 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -61.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -705.130314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.130314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.130314 (E_RNA) where: Base-Base interactions energy: -476.584 where: short stacking energy: -212.465 Base-Backbone interact. energy: -0.963 local terms energy: -227.583118 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -677.274554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.274554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.274554 (E_RNA) where: Base-Base interactions energy: -474.478 where: short stacking energy: -203.164 Base-Backbone interact. energy: -2.323 local terms energy: -200.474084 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -692.121833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.121833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.121833 (E_RNA) where: Base-Base interactions energy: -448.318 where: short stacking energy: -201.439 Base-Backbone interact. energy: -1.922 local terms energy: -241.882224 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -60.472 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: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -594.314672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.314672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.314672 (E_RNA) where: Base-Base interactions energy: -393.628 where: short stacking energy: -172.787 Base-Backbone interact. energy: -0.910 local terms energy: -199.776394 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -47.824 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: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -493.922330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.922330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.922330 (E_RNA) where: Base-Base interactions energy: -334.245 where: short stacking energy: -144.712 Base-Backbone interact. energy: -1.459 local terms energy: -158.218618 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -341.538565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.538565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.538565 (E_RNA) where: Base-Base interactions energy: -185.064 where: short stacking energy: -83.528 Base-Backbone interact. energy: -1.357 local terms energy: -155.118024 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: 1.268 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: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -297.065119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.065119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.065119 (E_RNA) where: Base-Base interactions energy: -131.269 where: short stacking energy: -85.561 Base-Backbone interact. energy: -0.377 local terms energy: -165.418537 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -314.275639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.275639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.275639 (E_RNA) where: Base-Base interactions energy: -163.687 where: short stacking energy: -84.031 Base-Backbone interact. energy: 0.469 local terms energy: -151.057563 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -6.220 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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -766.230739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.230739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.230739 (E_RNA) where: Base-Base interactions energy: -536.716 where: short stacking energy: -228.324 Base-Backbone interact. energy: 2.795 local terms energy: -232.310002 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -721.526624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.526624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.526624 (E_RNA) where: Base-Base interactions energy: -478.074 where: short stacking energy: -216.956 Base-Backbone interact. energy: -0.703 local terms energy: -242.749544 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -35.032 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: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -721.468005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.468005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.468005 (E_RNA) where: Base-Base interactions energy: -491.995 where: short stacking energy: -211.333 Base-Backbone interact. energy: -0.537 local terms energy: -228.935726 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -707.325649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.325649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.325649 (E_RNA) where: Base-Base interactions energy: -477.288 where: short stacking energy: -226.455 Base-Backbone interact. energy: -1.029 local terms energy: -229.009121 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -655.292014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.292014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.292014 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -195.266 Base-Backbone interact. energy: -0.065 local terms energy: -214.272290 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -48.932 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: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -587.346519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346519 (E_RNA) where: Base-Base interactions energy: -373.144 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.332 local terms energy: -213.870974 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -447.741989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.741989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.741989 (E_RNA) where: Base-Base interactions energy: -276.518 where: short stacking energy: -135.037 Base-Backbone interact. energy: -2.431 local terms energy: -168.792536 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -364.511892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.511892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.511892 (E_RNA) where: Base-Base interactions energy: -213.928 where: short stacking energy: -133.770 Base-Backbone interact. energy: 0.057 local terms energy: -150.640094 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -14.720 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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -360.599695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.599695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.599695 (E_RNA) where: Base-Base interactions energy: -199.177 where: short stacking energy: -103.169 Base-Backbone interact. energy: -2.610 local terms energy: -158.812990 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -343.818244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.818244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.818244 (E_RNA) where: Base-Base interactions energy: -191.417 where: short stacking energy: -98.117 Base-Backbone interact. energy: 1.169 local terms energy: -153.571016 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -12.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -766.611766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.611766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.611766 (E_RNA) where: Base-Base interactions energy: -528.186 where: short stacking energy: -230.248 Base-Backbone interact. energy: -1.006 local terms energy: -237.419527 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -706.237636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.237636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.237636 (E_RNA) where: Base-Base interactions energy: -483.190 where: short stacking energy: -227.268 Base-Backbone interact. energy: -0.302 local terms energy: -222.746237 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -34.490 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: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -720.103844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.103844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.103844 (E_RNA) where: Base-Base interactions energy: -481.132 where: short stacking energy: -223.258 Base-Backbone interact. energy: -1.392 local terms energy: -237.580152 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -68.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -708.499994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.499994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.499994 (E_RNA) where: Base-Base interactions energy: -471.240 where: short stacking energy: -201.775 Base-Backbone interact. energy: -0.182 local terms energy: -237.077739 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -64.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -647.893953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.893953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.893953 (E_RNA) where: Base-Base interactions energy: -458.163 where: short stacking energy: -188.460 Base-Backbone interact. energy: -2.110 local terms energy: -187.621486 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -600.835599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.835599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.835599 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -185.202 Base-Backbone interact. energy: -0.035 local terms energy: -213.263095 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -54.981 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: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -429.513148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.513148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.513148 (E_RNA) where: Base-Base interactions energy: -259.071 where: short stacking energy: -132.460 Base-Backbone interact. energy: -1.181 local terms energy: -169.261467 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -374.010599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.010599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.010599 (E_RNA) where: Base-Base interactions energy: -224.363 where: short stacking energy: -131.805 Base-Backbone interact. energy: -2.912 local terms energy: -146.736385 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -405.010596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.010596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.010596 (E_RNA) where: Base-Base interactions energy: -268.382 where: short stacking energy: -138.088 Base-Backbone interact. energy: 2.957 local terms energy: -139.585719 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -296.031130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.031130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.031130 (E_RNA) where: Base-Base interactions energy: -155.560 where: short stacking energy: -91.295 Base-Backbone interact. energy: 1.874 local terms energy: -142.345299 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -758.980065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.980065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.980065 (E_RNA) where: Base-Base interactions energy: -532.669 where: short stacking energy: -220.464 Base-Backbone interact. energy: -2.016 local terms energy: -224.295506 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -711.965523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.965523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.965523 (E_RNA) where: Base-Base interactions energy: -461.859 where: short stacking energy: -201.046 Base-Backbone interact. energy: -1.307 local terms energy: -248.799633 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -63.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -719.562973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.562973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.562973 (E_RNA) where: Base-Base interactions energy: -490.169 where: short stacking energy: -213.735 Base-Backbone interact. energy: -1.195 local terms energy: -228.198992 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -62.203 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: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -706.156876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.156876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.156876 (E_RNA) where: Base-Base interactions energy: -493.083 where: short stacking energy: -206.850 Base-Backbone interact. energy: 2.097 local terms energy: -215.170686 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -675.174461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.174461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.174461 (E_RNA) where: Base-Base interactions energy: -457.035 where: short stacking energy: -206.608 Base-Backbone interact. energy: -0.727 local terms energy: -217.413323 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -610.753888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.753888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.753888 (E_RNA) where: Base-Base interactions energy: -398.424 where: short stacking energy: -177.760 Base-Backbone interact. energy: -0.189 local terms energy: -212.141213 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -442.123340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.123340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.123340 (E_RNA) where: Base-Base interactions energy: -268.193 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.762 local terms energy: -173.168933 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -476.173786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.173786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.173786 (E_RNA) where: Base-Base interactions energy: -294.765 where: short stacking energy: -148.985 Base-Backbone interact. energy: -0.295 local terms energy: -181.113768 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -353.292518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.292518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.292518 (E_RNA) where: Base-Base interactions energy: -193.255 where: short stacking energy: -114.518 Base-Backbone interact. energy: 1.748 local terms energy: -161.785122 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -24.063 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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -284.245092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.245092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.245092 (E_RNA) where: Base-Base interactions energy: -146.237 where: short stacking energy: -84.384 Base-Backbone interact. energy: -0.502 local terms energy: -137.505843 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -28.005 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: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -779.336104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.336104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.336104 (E_RNA) where: Base-Base interactions energy: -529.304 where: short stacking energy: -217.042 Base-Backbone interact. energy: -1.888 local terms energy: -248.143916 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -55.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -700.050936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.050936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.050936 (E_RNA) where: Base-Base interactions energy: -465.543 where: short stacking energy: -222.245 Base-Backbone interact. energy: -0.165 local terms energy: -234.343112 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -58.493 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -704.076712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.076712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.076712 (E_RNA) where: Base-Base interactions energy: -471.130 where: short stacking energy: -217.867 Base-Backbone interact. energy: 0.215 local terms energy: -233.162136 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -674.943348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.943348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.943348 (E_RNA) where: Base-Base interactions energy: -456.129 where: short stacking energy: -191.562 Base-Backbone interact. energy: -1.829 local terms energy: -216.985240 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -55.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -661.226189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.226189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.226189 (E_RNA) where: Base-Base interactions energy: -443.269 where: short stacking energy: -189.263 Base-Backbone interact. energy: -0.778 local terms energy: -217.179155 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -607.188605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.188605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188605 (E_RNA) where: Base-Base interactions energy: -390.709 where: short stacking energy: -181.375 Base-Backbone interact. energy: -0.722 local terms energy: -215.758124 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.447 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: 48 Temperature: 1.200000 Total energy: -464.901102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.901102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.901102 (E_RNA) where: Base-Base interactions energy: -292.535 where: short stacking energy: -128.175 Base-Backbone interact. energy: -0.385 local terms energy: -171.980585 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -20.803 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: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -426.686271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.686271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.686271 (E_RNA) where: Base-Base interactions energy: -262.640 where: short stacking energy: -124.818 Base-Backbone interact. energy: -2.162 local terms energy: -161.884384 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -339.698989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.698989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.698989 (E_RNA) where: Base-Base interactions energy: -217.176 where: short stacking energy: -87.250 Base-Backbone interact. energy: -2.218 local terms energy: -120.304643 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -277.893836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.893836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.893836 (E_RNA) where: Base-Base interactions energy: -125.324 where: short stacking energy: -70.891 Base-Backbone interact. energy: -0.355 local terms energy: -152.215139 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -765.600043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.600043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.600043 (E_RNA) where: Base-Base interactions energy: -528.279 where: short stacking energy: -227.230 Base-Backbone interact. energy: -0.374 local terms energy: -236.946546 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -721.242805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.242805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.242805 (E_RNA) where: Base-Base interactions energy: -485.704 where: short stacking energy: -198.657 Base-Backbone interact. energy: 0.694 local terms energy: -236.233001 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -55.274 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: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -726.065292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.065292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.065292 (E_RNA) where: Base-Base interactions energy: -491.481 where: short stacking energy: -222.120 Base-Backbone interact. energy: -0.127 local terms energy: -234.456919 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -697.849652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.849652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.849652 (E_RNA) where: Base-Base interactions energy: -489.478 where: short stacking energy: -200.752 Base-Backbone interact. energy: 2.413 local terms energy: -210.784784 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -673.020822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.020822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.020822 (E_RNA) where: Base-Base interactions energy: -464.501 where: short stacking energy: -199.566 Base-Backbone interact. energy: -1.774 local terms energy: -206.746727 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -580.183954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.183954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.183954 (E_RNA) where: Base-Base interactions energy: -372.178 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.530 local terms energy: -207.475851 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -42.707 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: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -497.472733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.472733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.472733 (E_RNA) where: Base-Base interactions energy: -324.899 where: short stacking energy: -131.555 Base-Backbone interact. energy: 0.843 local terms energy: -173.416899 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -379.081015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.081015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.081015 (E_RNA) where: Base-Base interactions energy: -197.477 where: short stacking energy: -108.378 Base-Backbone interact. energy: -0.164 local terms energy: -181.440355 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -401.227366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.227366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.227366 (E_RNA) where: Base-Base interactions energy: -231.635 where: short stacking energy: -109.481 Base-Backbone interact. energy: -3.699 local terms energy: -165.893479 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -18.456 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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -211.682624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.682624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.682624 (E_RNA) where: Base-Base interactions energy: -85.507 where: short stacking energy: -54.210 Base-Backbone interact. energy: -0.156 local terms energy: -126.020380 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: 2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -766.626000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.626000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.626000 (E_RNA) where: Base-Base interactions energy: -529.531 where: short stacking energy: -231.724 Base-Backbone interact. energy: 0.688 local terms energy: -237.783058 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -57.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -725.479401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.479401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.479401 (E_RNA) where: Base-Base interactions energy: -477.729 where: short stacking energy: -208.866 Base-Backbone interact. energy: -0.666 local terms energy: -247.084255 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -57.734 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: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -728.698752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.698752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.698752 (E_RNA) where: Base-Base interactions energy: -495.392 where: short stacking energy: -216.280 Base-Backbone interact. energy: -1.066 local terms energy: -232.240827 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -53.668 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: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -669.541138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.541138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.541138 (E_RNA) where: Base-Base interactions energy: -444.788 where: short stacking energy: -186.090 Base-Backbone interact. energy: -0.672 local terms energy: -224.080943 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -44.785 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: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -634.789023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.789023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.789023 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -205.830 Base-Backbone interact. energy: -0.468 local terms energy: -204.643469 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -57.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -605.002104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.002104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.002104 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -165.821 Base-Backbone interact. energy: 0.092 local terms energy: -205.702677 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -31.520 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: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -531.782372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.782372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.782372 (E_RNA) where: Base-Base interactions energy: -337.464 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.844 local terms energy: -193.474198 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -376.304122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.304122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.304122 (E_RNA) where: Base-Base interactions energy: -216.506 where: short stacking energy: -115.877 Base-Backbone interact. energy: 3.449 local terms energy: -163.246863 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -348.948590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.948590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.948590 (E_RNA) where: Base-Base interactions energy: -193.145 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.517 local terms energy: -155.286581 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -205.790031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.790031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.790031 (E_RNA) where: Base-Base interactions energy: -62.462 where: short stacking energy: -50.942 Base-Backbone interact. energy: -0.627 local terms energy: -142.700851 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: 9.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -746.368008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.368008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.368008 (E_RNA) where: Base-Base interactions energy: -523.161 where: short stacking energy: -210.423 Base-Backbone interact. energy: 2.642 local terms energy: -225.849039 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -771.631887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.631887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.631887 (E_RNA) where: Base-Base interactions energy: -511.669 where: short stacking energy: -229.028 Base-Backbone interact. energy: -0.684 local terms energy: -259.278826 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -66.492 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -681.144424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.144424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.144424 (E_RNA) where: Base-Base interactions energy: -453.050 where: short stacking energy: -213.141 Base-Backbone interact. energy: -0.598 local terms energy: -227.496180 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -688.180938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.180938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.180938 (E_RNA) where: Base-Base interactions energy: -467.308 where: short stacking energy: -217.106 Base-Backbone interact. energy: -0.733 local terms energy: -220.140288 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -37.044 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: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -582.399527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.399527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.399527 (E_RNA) where: Base-Base interactions energy: -382.091 where: short stacking energy: -174.303 Base-Backbone interact. energy: -1.465 local terms energy: -198.843376 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -592.058253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.058253 (E_RNA) where: Base-Base interactions energy: -383.546 where: short stacking energy: -177.122 Base-Backbone interact. energy: -0.551 local terms energy: -207.961267 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -46.286 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: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -500.034238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.034238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.034238 (E_RNA) where: Base-Base interactions energy: -314.228 where: short stacking energy: -137.315 Base-Backbone interact. energy: 2.756 local terms energy: -188.561660 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -25.784 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: 51 Temperature: 1.250000 Total energy: -410.322480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.322480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.322480 (E_RNA) where: Base-Base interactions energy: -253.535 where: short stacking energy: -116.112 Base-Backbone interact. energy: -0.555 local terms energy: -156.232908 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -342.138724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.138724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.138724 (E_RNA) where: Base-Base interactions energy: -196.221 where: short stacking energy: -104.706 Base-Backbone interact. energy: 1.240 local terms energy: -147.157834 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -211.693386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.693386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.693386 (E_RNA) where: Base-Base interactions energy: -70.470 where: short stacking energy: -54.778 Base-Backbone interact. energy: 0.215 local terms energy: -141.438418 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: 1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -759.167539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.167539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.167539 (E_RNA) where: Base-Base interactions energy: -517.903 where: short stacking energy: -225.065 Base-Backbone interact. energy: -0.784 local terms energy: -240.480664 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -774.995081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.995081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.995081 (E_RNA) where: Base-Base interactions energy: -530.960 where: short stacking energy: -250.378 Base-Backbone interact. energy: 3.346 local terms energy: -247.381570 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -708.564511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.564511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.564511 (E_RNA) where: Base-Base interactions energy: -464.958 where: short stacking energy: -203.487 Base-Backbone interact. energy: -2.068 local terms energy: -241.537951 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -63.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -681.720747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.720747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.720747 (E_RNA) where: Base-Base interactions energy: -455.757 where: short stacking energy: -191.962 Base-Backbone interact. energy: -1.362 local terms energy: -224.601481 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -55.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -634.052169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.052169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.052169 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -193.609 Base-Backbone interact. energy: -0.831 local terms energy: -205.275174 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -53.933 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -581.210852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.210852 (E_RNA) where: Base-Base interactions energy: -377.955 where: short stacking energy: -167.588 Base-Backbone interact. energy: -1.586 local terms energy: -201.670572 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -524.151475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.151475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.151475 (E_RNA) where: Base-Base interactions energy: -336.267 where: short stacking energy: -150.104 Base-Backbone interact. energy: 0.635 local terms energy: -188.519139 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -435.931090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.931090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.931090 (E_RNA) where: Base-Base interactions energy: -269.097 where: short stacking energy: -128.537 Base-Backbone interact. energy: -1.004 local terms energy: -165.830289 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -341.724010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.724010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.724010 (E_RNA) where: Base-Base interactions energy: -194.575 where: short stacking energy: -99.541 Base-Backbone interact. energy: -1.109 local terms energy: -146.040529 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -9.219 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -238.718838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.718838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.718838 (E_RNA) where: Base-Base interactions energy: -107.522 where: short stacking energy: -59.065 Base-Backbone interact. energy: -0.160 local terms energy: -131.036666 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -752.176891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.176891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.176891 (E_RNA) where: Base-Base interactions energy: -506.338 where: short stacking energy: -221.978 Base-Backbone interact. energy: -0.923 local terms energy: -244.916073 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -784.894372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.894372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.894372 (E_RNA) where: Base-Base interactions energy: -520.079 where: short stacking energy: -237.436 Base-Backbone interact. energy: -1.015 local terms energy: -263.800103 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -75.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -720.901833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.901833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.901833 (E_RNA) where: Base-Base interactions energy: -497.014 where: short stacking energy: -220.894 Base-Backbone interact. energy: -2.552 local terms energy: -221.335190 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -59.875 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: 53 Temperature: 1.050000 Total energy: -673.735614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.735614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.735614 (E_RNA) where: Base-Base interactions energy: -452.573 where: short stacking energy: -186.332 Base-Backbone interact. energy: -0.559 local terms energy: -220.603467 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -55.471 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -642.191723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.191723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.191723 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -206.356 Base-Backbone interact. energy: -0.671 local terms energy: -208.093491 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -559.352894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.352894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352894 (E_RNA) where: Base-Base interactions energy: -361.891 where: short stacking energy: -176.771 Base-Backbone interact. energy: -0.015 local terms energy: -197.447234 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -536.910678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.910678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.910678 (E_RNA) where: Base-Base interactions energy: -343.893 where: short stacking energy: -149.890 Base-Backbone interact. energy: -1.306 local terms energy: -191.711508 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -425.779947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.779947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.779947 (E_RNA) where: Base-Base interactions energy: -261.664 where: short stacking energy: -100.703 Base-Backbone interact. energy: 0.073 local terms energy: -164.188196 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -400.940009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.940009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.940009 (E_RNA) where: Base-Base interactions energy: -221.802 where: short stacking energy: -114.793 Base-Backbone interact. energy: -1.760 local terms energy: -177.378396 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -26.613 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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -255.669841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.669841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.669841 (E_RNA) where: Base-Base interactions energy: -136.928 where: short stacking energy: -63.839 Base-Backbone interact. energy: -1.930 local terms energy: -116.811602 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -15.624 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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -795.268037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.268037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.268037 (E_RNA) where: Base-Base interactions energy: -530.505 where: short stacking energy: -260.692 Base-Backbone interact. energy: -1.693 local terms energy: -263.070181 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -30.508 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: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -745.833344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.833344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.833344 (E_RNA) where: Base-Base interactions energy: -514.263 where: short stacking energy: -218.350 Base-Backbone interact. energy: 0.452 local terms energy: -232.023034 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -54.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -709.548766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.548766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.548766 (E_RNA) where: Base-Base interactions energy: -478.329 where: short stacking energy: -212.941 Base-Backbone interact. energy: -2.175 local terms energy: -229.044773 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -55.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -681.345313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.345313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.345313 (E_RNA) where: Base-Base interactions energy: -463.213 where: short stacking energy: -193.718 Base-Backbone interact. energy: 1.108 local terms energy: -219.240315 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -33.049 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: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -667.015727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.015727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.015727 (E_RNA) where: Base-Base interactions energy: -445.609 where: short stacking energy: -201.405 Base-Backbone interact. energy: 1.374 local terms energy: -222.780910 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -48.035 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: 54 Temperature: 1.150000 Total energy: -533.411056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.411056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.411056 (E_RNA) where: Base-Base interactions energy: -339.501 where: short stacking energy: -173.097 Base-Backbone interact. energy: 0.991 local terms energy: -194.901041 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -564.432490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.432490 (E_RNA) where: Base-Base interactions energy: -366.768 where: short stacking energy: -178.531 Base-Backbone interact. energy: -0.886 local terms energy: -196.778116 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -41.268 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: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -418.588233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.588233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.588233 (E_RNA) where: Base-Base interactions energy: -240.352 where: short stacking energy: -120.077 Base-Backbone interact. energy: -1.285 local terms energy: -176.951423 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -24.031 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: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -271.544766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.544766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.544766 (E_RNA) where: Base-Base interactions energy: -121.922 where: short stacking energy: -79.602 Base-Backbone interact. energy: -0.761 local terms energy: -148.862280 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -354.063714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.063714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.063714 (E_RNA) where: Base-Base interactions energy: -202.640 where: short stacking energy: -113.687 Base-Backbone interact. energy: 1.298 local terms energy: -152.722343 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -803.457724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.457724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.457724 (E_RNA) where: Base-Base interactions energy: -546.793 where: short stacking energy: -252.693 Base-Backbone interact. energy: -0.345 local terms energy: -256.319233 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -75.271 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -735.086776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.086776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.086776 (E_RNA) where: Base-Base interactions energy: -501.283 where: short stacking energy: -200.512 Base-Backbone interact. energy: -0.287 local terms energy: -233.516808 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -722.275676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.275676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.275676 (E_RNA) where: Base-Base interactions energy: -503.493 where: short stacking energy: -202.336 Base-Backbone interact. energy: -0.839 local terms energy: -217.943292 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -676.781828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.781828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.781828 (E_RNA) where: Base-Base interactions energy: -450.931 where: short stacking energy: -198.505 Base-Backbone interact. energy: -1.278 local terms energy: -224.572405 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -30.559 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: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -620.406150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.406150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.406150 (E_RNA) where: Base-Base interactions energy: -410.464 where: short stacking energy: -185.465 Base-Backbone interact. energy: -0.938 local terms energy: -209.004223 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -599.134520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.134520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.134520 (E_RNA) where: Base-Base interactions energy: -381.951 where: short stacking energy: -191.714 Base-Backbone interact. energy: -1.189 local terms energy: -215.994762 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -535.390057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.390057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.390057 (E_RNA) where: Base-Base interactions energy: -348.649 where: short stacking energy: -163.070 Base-Backbone interact. energy: -1.100 local terms energy: -185.641754 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -389.473250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.473250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.473250 (E_RNA) where: Base-Base interactions energy: -241.312 where: short stacking energy: -119.393 Base-Backbone interact. energy: 0.491 local terms energy: -148.652653 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -232.383320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.383320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.383320 (E_RNA) where: Base-Base interactions energy: -110.551 where: short stacking energy: -88.813 Base-Backbone interact. energy: 1.719 local terms energy: -123.551182 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -314.782422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.782422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.782422 (E_RNA) where: Base-Base interactions energy: -176.631 where: short stacking energy: -91.841 Base-Backbone interact. energy: 0.070 local terms energy: -138.221212 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -804.089646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.089646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.089646 (E_RNA) where: Base-Base interactions energy: -537.823 where: short stacking energy: -241.205 Base-Backbone interact. energy: -1.074 local terms energy: -265.192407 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -79.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -745.383805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.383805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.383805 (E_RNA) where: Base-Base interactions energy: -507.198 where: short stacking energy: -228.755 Base-Backbone interact. energy: -1.132 local terms energy: -237.054464 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -709.988360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.988360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.988360 (E_RNA) where: Base-Base interactions energy: -481.244 where: short stacking energy: -211.880 Base-Backbone interact. energy: -1.108 local terms energy: -227.635721 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -59.822 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: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -674.099478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.099478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.099478 (E_RNA) where: Base-Base interactions energy: -451.053 where: short stacking energy: -185.448 Base-Backbone interact. energy: -1.517 local terms energy: -221.528893 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -57.864 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -628.625937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.625937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.625937 (E_RNA) where: Base-Base interactions energy: -402.839 where: short stacking energy: -170.117 Base-Backbone interact. energy: -1.002 local terms energy: -224.784759 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -605.150397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.150397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.150397 (E_RNA) where: Base-Base interactions energy: -407.764 where: short stacking energy: -211.095 Base-Backbone interact. energy: -0.947 local terms energy: -196.439587 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -59.263 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: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -603.930671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.930671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930671 (E_RNA) where: Base-Base interactions energy: -398.874 where: short stacking energy: -186.592 Base-Backbone interact. energy: -1.672 local terms energy: -203.384572 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -54.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -411.845038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.845038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.845038 (E_RNA) where: Base-Base interactions energy: -242.819 where: short stacking energy: -119.552 Base-Backbone interact. energy: -1.665 local terms energy: -167.360946 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -364.473871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.473871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.473871 (E_RNA) where: Base-Base interactions energy: -212.714 where: short stacking energy: -100.559 Base-Backbone interact. energy: -1.068 local terms energy: -150.691685 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -217.879921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.879921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.879921 (E_RNA) where: Base-Base interactions energy: -70.143 where: short stacking energy: -58.740 Base-Backbone interact. energy: -0.878 local terms energy: -146.858564 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -803.422613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.422613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.422613 (E_RNA) where: Base-Base interactions energy: -553.388 where: short stacking energy: -240.694 Base-Backbone interact. energy: -1.287 local terms energy: -248.747614 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -71.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -730.570526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.570526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.570526 (E_RNA) where: Base-Base interactions energy: -490.620 where: short stacking energy: -201.473 Base-Backbone interact. energy: -0.830 local terms energy: -239.120162 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -713.229555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.229555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.229555 (E_RNA) where: Base-Base interactions energy: -484.794 where: short stacking energy: -214.883 Base-Backbone interact. energy: -2.388 local terms energy: -226.047778 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -60.570 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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -667.305532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.305532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.305532 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -205.004 Base-Backbone interact. energy: -0.821 local terms energy: -233.860541 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -55.380 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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -655.137836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.137836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.137836 (E_RNA) where: Base-Base interactions energy: -445.193 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.696 local terms energy: -209.249151 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -574.332682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.332682 (E_RNA) where: Base-Base interactions energy: -368.136 where: short stacking energy: -176.099 Base-Backbone interact. energy: -1.520 local terms energy: -204.676586 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -557.862219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.862219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862219 (E_RNA) where: Base-Base interactions energy: -356.032 where: short stacking energy: -157.468 Base-Backbone interact. energy: -0.799 local terms energy: -201.031488 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -42.901 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -375.023084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.023084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.023084 (E_RNA) where: Base-Base interactions energy: -202.006 where: short stacking energy: -108.357 Base-Backbone interact. energy: -0.249 local terms energy: -172.767797 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -328.522337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.522337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.522337 (E_RNA) where: Base-Base interactions energy: -180.243 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.959 local terms energy: -147.321144 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -255.455520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.455520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.455520 (E_RNA) where: Base-Base interactions energy: -120.619 where: short stacking energy: -90.795 Base-Backbone interact. energy: -0.251 local terms energy: -134.584614 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -801.851319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.851319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.851319 (E_RNA) where: Base-Base interactions energy: -534.283 where: short stacking energy: -247.997 Base-Backbone interact. energy: -0.791 local terms energy: -266.777410 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -77.727 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -747.349152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.349152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.349152 (E_RNA) where: Base-Base interactions energy: -509.463 where: short stacking energy: -223.652 Base-Backbone interact. energy: -1.491 local terms energy: -236.394540 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -60.530 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: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -700.022950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.022950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.022950 (E_RNA) where: Base-Base interactions energy: -468.428 where: short stacking energy: -205.928 Base-Backbone interact. energy: -2.503 local terms energy: -229.091314 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -56.444 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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -698.177899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.177899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.177899 (E_RNA) where: Base-Base interactions energy: -458.908 where: short stacking energy: -214.096 Base-Backbone interact. energy: -0.445 local terms energy: -238.825313 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -67.529 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -644.447978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.447978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.447978 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -179.094 Base-Backbone interact. energy: -0.272 local terms energy: -209.263652 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -49.341 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: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -577.514213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.514213 (E_RNA) where: Base-Base interactions energy: -384.142 where: short stacking energy: -188.527 Base-Backbone interact. energy: -1.166 local terms energy: -192.205851 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -579.329209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.329209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.329209 (E_RNA) where: Base-Base interactions energy: -373.797 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.334 local terms energy: -205.198271 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -398.580850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.580850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.580850 (E_RNA) where: Base-Base interactions energy: -226.447 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.779 local terms energy: -171.355191 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -372.590700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.590700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.590700 (E_RNA) where: Base-Base interactions energy: -209.743 where: short stacking energy: -100.242 Base-Backbone interact. energy: 0.151 local terms energy: -162.999086 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -198.452027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.452027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.452027 (E_RNA) where: Base-Base interactions energy: -80.282 where: short stacking energy: -57.588 Base-Backbone interact. energy: -1.147 local terms energy: -117.023458 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: 4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -800.933000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.933000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.933000 (E_RNA) where: Base-Base interactions energy: -533.285 where: short stacking energy: -239.305 Base-Backbone interact. energy: -0.226 local terms energy: -267.421946 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -70.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -742.470221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.470221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.470221 (E_RNA) where: Base-Base interactions energy: -495.914 where: short stacking energy: -220.467 Base-Backbone interact. energy: -0.518 local terms energy: -246.038662 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -60.249 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: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -720.663928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.663928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.663928 (E_RNA) where: Base-Base interactions energy: -495.290 where: short stacking energy: -214.669 Base-Backbone interact. energy: -1.118 local terms energy: -224.255957 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -685.100676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.100676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.100676 (E_RNA) where: Base-Base interactions energy: -456.087 where: short stacking energy: -204.681 Base-Backbone interact. energy: -0.596 local terms energy: -228.418498 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -660.619327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.619327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.619327 (E_RNA) where: Base-Base interactions energy: -455.305 where: short stacking energy: -183.295 Base-Backbone interact. energy: 0.847 local terms energy: -206.161150 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -62.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -588.610902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610902 (E_RNA) where: Base-Base interactions energy: -373.249 where: short stacking energy: -180.489 Base-Backbone interact. energy: 0.996 local terms energy: -216.357294 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -44.277 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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -600.763925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763925 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.848 local terms energy: -212.931066 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -402.009322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.009322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.009322 (E_RNA) where: Base-Base interactions energy: -232.996 where: short stacking energy: -115.329 Base-Backbone interact. energy: 2.690 local terms energy: -171.703892 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -369.172205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.172205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.172205 (E_RNA) where: Base-Base interactions energy: -194.628 where: short stacking energy: -92.516 Base-Backbone interact. energy: 1.910 local terms energy: -176.453608 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -25.790 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: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -215.503096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.503096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.503096 (E_RNA) where: Base-Base interactions energy: -71.038 where: short stacking energy: -44.954 Base-Backbone interact. energy: 1.792 local terms energy: -146.257880 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: 10.587 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: 60 Temperature: 0.900000 Total energy: -803.870237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.870237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.870237 (E_RNA) where: Base-Base interactions energy: -535.184 where: short stacking energy: -257.742 Base-Backbone interact. energy: -0.329 local terms energy: -268.357379 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -41.561 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: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -717.241571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.241571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.241571 (E_RNA) where: Base-Base interactions energy: -480.127 where: short stacking energy: -220.024 Base-Backbone interact. energy: -1.148 local terms energy: -235.966248 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -715.941930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.941930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.941930 (E_RNA) where: Base-Base interactions energy: -481.917 where: short stacking energy: -208.827 Base-Backbone interact. energy: -1.638 local terms energy: -232.387681 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -666.828032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.828032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.828032 (E_RNA) where: Base-Base interactions energy: -439.778 where: short stacking energy: -190.502 Base-Backbone interact. energy: -1.606 local terms energy: -225.444633 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -644.810592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.810592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.810592 (E_RNA) where: Base-Base interactions energy: -447.761 where: short stacking energy: -182.257 Base-Backbone interact. energy: -0.779 local terms energy: -196.270340 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -573.658115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.658115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.658115 (E_RNA) where: Base-Base interactions energy: -380.344 where: short stacking energy: -175.053 Base-Backbone interact. energy: -0.494 local terms energy: -192.819925 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -587.349482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.349482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.349482 (E_RNA) where: Base-Base interactions energy: -372.767 where: short stacking energy: -177.788 Base-Backbone interact. energy: -1.570 local terms energy: -213.012197 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -365.214022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.214022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.214022 (E_RNA) where: Base-Base interactions energy: -210.406 where: short stacking energy: -99.991 Base-Backbone interact. energy: -0.503 local terms energy: -154.304424 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -382.162403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.162403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.162403 (E_RNA) where: Base-Base interactions energy: -217.411 where: short stacking energy: -98.018 Base-Backbone interact. energy: -0.942 local terms energy: -163.809514 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -19.819 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: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -229.663381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.663381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.663381 (E_RNA) where: Base-Base interactions energy: -107.422 where: short stacking energy: -71.677 Base-Backbone interact. energy: 2.802 local terms energy: -125.042574 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: 0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -813.111204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.111204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.111204 (E_RNA) where: Base-Base interactions energy: -541.143 where: short stacking energy: -258.999 Base-Backbone interact. energy: -2.086 local terms energy: -269.881923 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -77.683 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: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -722.508397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.508397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.508397 (E_RNA) where: Base-Base interactions energy: -474.702 where: short stacking energy: -207.372 Base-Backbone interact. energy: -1.082 local terms energy: -246.725122 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -59.035 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: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -701.088506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.088506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.088506 (E_RNA) where: Base-Base interactions energy: -472.388 where: short stacking energy: -206.022 Base-Backbone interact. energy: -0.615 local terms energy: -228.086166 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -56.486 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: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -680.083413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.083413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.083413 (E_RNA) where: Base-Base interactions energy: -459.093 where: short stacking energy: -205.440 Base-Backbone interact. energy: -0.684 local terms energy: -220.305832 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -58.046 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -659.765554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.765554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.765554 (E_RNA) where: Base-Base interactions energy: -442.423 where: short stacking energy: -191.453 Base-Backbone interact. energy: -0.988 local terms energy: -216.354555 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -52.567 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: 61 Temperature: 1.150000 Total energy: -582.690775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.690775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690775 (E_RNA) where: Base-Base interactions energy: -386.151 where: short stacking energy: -173.775 Base-Backbone interact. energy: -0.960 local terms energy: -195.579767 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -561.184038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.184038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184038 (E_RNA) where: Base-Base interactions energy: -357.903 where: short stacking energy: -178.965 Base-Backbone interact. energy: -1.185 local terms energy: -202.095636 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -47.653 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -416.915600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.915600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.915600 (E_RNA) where: Base-Base interactions energy: -232.333 where: short stacking energy: -125.998 Base-Backbone interact. energy: -1.039 local terms energy: -183.544120 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -313.610076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.610076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.610076 (E_RNA) where: Base-Base interactions energy: -169.844 where: short stacking energy: -89.601 Base-Backbone interact. energy: -3.092 local terms energy: -140.673975 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: 4.011 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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -249.285787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.285787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.285787 (E_RNA) where: Base-Base interactions energy: -91.047 where: short stacking energy: -85.273 Base-Backbone interact. energy: 2.445 local terms energy: -160.683797 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -10.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -812.406942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.406942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.406942 (E_RNA) where: Base-Base interactions energy: -553.292 where: short stacking energy: -263.225 Base-Backbone interact. energy: -0.038 local terms energy: -259.077173 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -76.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -723.952761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.952761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.952761 (E_RNA) where: Base-Base interactions energy: -493.412 where: short stacking energy: -225.612 Base-Backbone interact. energy: -0.888 local terms energy: -229.652992 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -55.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -737.838165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.838165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.838165 (E_RNA) where: Base-Base interactions energy: -503.025 where: short stacking energy: -212.492 Base-Backbone interact. energy: -0.642 local terms energy: -234.171266 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -689.076515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.076515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.076515 (E_RNA) where: Base-Base interactions energy: -448.235 where: short stacking energy: -200.258 Base-Backbone interact. energy: -0.952 local terms energy: -239.889017 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -56.619 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -644.404897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.404897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.404897 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -187.542 Base-Backbone interact. energy: -0.376 local terms energy: -218.685941 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -51.460 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: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -562.674694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.674694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674694 (E_RNA) where: Base-Base interactions energy: -351.723 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.753 local terms energy: -210.199646 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -550.507115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.507115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.507115 (E_RNA) where: Base-Base interactions energy: -347.378 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.914 local terms energy: -202.216102 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -42.073 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: 62 Temperature: 1.250000 Total energy: -366.920923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.920923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.920923 (E_RNA) where: Base-Base interactions energy: -202.042 where: short stacking energy: -108.534 Base-Backbone interact. energy: -0.791 local terms energy: -164.087273 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -292.540342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.540342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.540342 (E_RNA) where: Base-Base interactions energy: -146.290 where: short stacking energy: -80.017 Base-Backbone interact. energy: -2.255 local terms energy: -143.995632 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -209.635315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.635315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.635315 (E_RNA) where: Base-Base interactions energy: -75.400 where: short stacking energy: -62.563 Base-Backbone interact. energy: -0.229 local terms energy: -134.006267 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -0.223 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: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -813.574065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.574065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.574065 (E_RNA) where: Base-Base interactions energy: -546.409 where: short stacking energy: -250.264 Base-Backbone interact. energy: -0.571 local terms energy: -266.593859 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -76.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -743.961343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.961343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.961343 (E_RNA) where: Base-Base interactions energy: -498.375 where: short stacking energy: -215.319 Base-Backbone interact. energy: -0.201 local terms energy: -245.385299 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -59.249 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: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -720.480630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.480630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.480630 (E_RNA) where: Base-Base interactions energy: -478.223 where: short stacking energy: -212.008 Base-Backbone interact. energy: 1.537 local terms energy: -243.795236 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -56.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -638.066896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.066896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.066896 (E_RNA) where: Base-Base interactions energy: -426.717 where: short stacking energy: -189.283 Base-Backbone interact. energy: -0.661 local terms energy: -210.689334 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -662.447997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.447997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.447997 (E_RNA) where: Base-Base interactions energy: -436.034 where: short stacking energy: -193.437 Base-Backbone interact. energy: -0.816 local terms energy: -225.597284 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -573.623918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.623918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.623918 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.424 local terms energy: -186.459836 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -549.596584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.596584 (E_RNA) where: Base-Base interactions energy: -355.658 where: short stacking energy: -177.550 Base-Backbone interact. energy: -0.958 local terms energy: -192.981206 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -385.680127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.680127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.680127 (E_RNA) where: Base-Base interactions energy: -216.686 where: short stacking energy: -112.476 Base-Backbone interact. energy: -0.438 local terms energy: -168.556138 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -269.482151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.482151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.482151 (E_RNA) where: Base-Base interactions energy: -112.308 where: short stacking energy: -81.514 Base-Backbone interact. energy: 0.685 local terms energy: -157.858616 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -208.227059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.227059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.227059 (E_RNA) where: Base-Base interactions energy: -71.560 where: short stacking energy: -64.560 Base-Backbone interact. energy: -0.607 local terms energy: -136.060427 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -812.727650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.727650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.727650 (E_RNA) where: Base-Base interactions energy: -550.462 where: short stacking energy: -253.064 Base-Backbone interact. energy: -0.455 local terms energy: -261.810298 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -39.851 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: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -746.166912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.166912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.166912 (E_RNA) where: Base-Base interactions energy: -515.661 where: short stacking energy: -211.254 Base-Backbone interact. energy: -0.134 local terms energy: -230.372199 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -744.058172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.058172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.058172 (E_RNA) where: Base-Base interactions energy: -499.493 where: short stacking energy: -225.155 Base-Backbone interact. energy: -2.106 local terms energy: -242.458910 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -36.054 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: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -653.302200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.302200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.302200 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -190.964 Base-Backbone interact. energy: -0.458 local terms energy: -225.766431 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -54.669 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: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -602.511026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.511026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.511026 (E_RNA) where: Base-Base interactions energy: -383.594 where: short stacking energy: -173.810 Base-Backbone interact. energy: -1.587 local terms energy: -217.330066 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -51.390 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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -622.073317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.073317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.073317 (E_RNA) where: Base-Base interactions energy: -419.410 where: short stacking energy: -183.356 Base-Backbone interact. energy: 3.396 local terms energy: -206.058719 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -555.548879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.548879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.548879 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -157.835 Base-Backbone interact. energy: 1.239 local terms energy: -186.739230 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -20.774 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -355.043181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.043181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.043181 (E_RNA) where: Base-Base interactions energy: -185.544 where: short stacking energy: -103.729 Base-Backbone interact. energy: -1.533 local terms energy: -167.966087 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -209.293910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.293910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.293910 (E_RNA) where: Base-Base interactions energy: -92.264 where: short stacking energy: -75.467 Base-Backbone interact. energy: -1.707 local terms energy: -115.322380 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: 4.090 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -274.784106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.784106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.784106 (E_RNA) where: Base-Base interactions energy: -137.036 where: short stacking energy: -70.168 Base-Backbone interact. energy: -0.680 local terms energy: -137.067789 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: 2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -800.699504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.699504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.699504 (E_RNA) where: Base-Base interactions energy: -540.488 where: short stacking energy: -249.833 Base-Backbone interact. energy: -0.443 local terms energy: -259.767797 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -741.727124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.727124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.727124 (E_RNA) where: Base-Base interactions energy: -504.093 where: short stacking energy: -212.718 Base-Backbone interact. energy: -2.286 local terms energy: -235.348059 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -705.456106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.456106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.456106 (E_RNA) where: Base-Base interactions energy: -474.200 where: short stacking energy: -199.548 Base-Backbone interact. energy: 0.609 local terms energy: -231.865074 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -657.928256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.928256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.928256 (E_RNA) where: Base-Base interactions energy: -429.927 where: short stacking energy: -199.292 Base-Backbone interact. energy: -1.226 local terms energy: -226.775897 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -573.642380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.642380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.642380 (E_RNA) where: Base-Base interactions energy: -376.253 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.190 local terms energy: -197.199457 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -623.135916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.135916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.135916 (E_RNA) where: Base-Base interactions energy: -406.112 where: short stacking energy: -176.890 Base-Backbone interact. energy: 1.092 local terms energy: -218.116415 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -49.984 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: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -566.309382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.309382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.309382 (E_RNA) where: Base-Base interactions energy: -369.698 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.320 local terms energy: -196.291101 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -42.511 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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -401.716055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.716055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.716055 (E_RNA) where: Base-Base interactions energy: -233.643 where: short stacking energy: -123.686 Base-Backbone interact. energy: -0.260 local terms energy: -167.813668 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -232.107056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.107056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.107056 (E_RNA) where: Base-Base interactions energy: -98.031 where: short stacking energy: -77.940 Base-Backbone interact. energy: -0.672 local terms energy: -133.404695 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -1.232 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: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -224.188733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.188733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.188733 (E_RNA) where: Base-Base interactions energy: -81.488 where: short stacking energy: -54.953 Base-Backbone interact. energy: 0.133 local terms energy: -142.832922 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: 10.809 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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -809.321125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.321125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.321125 (E_RNA) where: Base-Base interactions energy: -536.075 where: short stacking energy: -251.192 Base-Backbone interact. energy: -0.043 local terms energy: -273.203764 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -77.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -751.353893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.353893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.353893 (E_RNA) where: Base-Base interactions energy: -501.233 where: short stacking energy: -224.420 Base-Backbone interact. energy: -1.217 local terms energy: -248.904709 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -65.436 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -709.152772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.152772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.152772 (E_RNA) where: Base-Base interactions energy: -471.186 where: short stacking energy: -205.787 Base-Backbone interact. energy: -0.833 local terms energy: -237.133104 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -696.523581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.523581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.523581 (E_RNA) where: Base-Base interactions energy: -483.071 where: short stacking energy: -207.350 Base-Backbone interact. energy: -0.809 local terms energy: -212.643594 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -641.846704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.846704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.846704 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -182.934 Base-Backbone interact. energy: -0.721 local terms energy: -215.409775 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -590.649922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.649922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.649922 (E_RNA) where: Base-Base interactions energy: -384.432 where: short stacking energy: -189.881 Base-Backbone interact. energy: 1.073 local terms energy: -207.290735 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -544.213625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.213625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.213625 (E_RNA) where: Base-Base interactions energy: -351.652 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.085 local terms energy: -192.476765 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -347.966177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.966177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.966177 (E_RNA) where: Base-Base interactions energy: -216.209 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.768 local terms energy: -130.988702 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -214.368117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.368117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.368117 (E_RNA) where: Base-Base interactions energy: -83.418 where: short stacking energy: -79.761 Base-Backbone interact. energy: 0.041 local terms energy: -130.990796 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -203.166722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.166722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.166722 (E_RNA) where: Base-Base interactions energy: -68.592 where: short stacking energy: -62.353 Base-Backbone interact. energy: 2.286 local terms energy: -136.860557 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -792.906200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.906200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.906200 (E_RNA) where: Base-Base interactions energy: -521.036 where: short stacking energy: -241.432 Base-Backbone interact. energy: -0.422 local terms energy: -271.448176 where: bonds (distance) C4'-P energy: -55.224 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -66.973 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: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -744.597965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.597965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.597965 (E_RNA) where: Base-Base interactions energy: -484.969 where: short stacking energy: -217.292 Base-Backbone interact. energy: 0.237 local terms energy: -259.866561 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -61.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -728.978128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.978128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.978128 (E_RNA) where: Base-Base interactions energy: -497.873 where: short stacking energy: -222.423 Base-Backbone interact. energy: -0.814 local terms energy: -230.290430 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -706.758874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.758874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.758874 (E_RNA) where: Base-Base interactions energy: -488.712 where: short stacking energy: -206.181 Base-Backbone interact. energy: -1.259 local terms energy: -216.788100 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -50.107 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: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -624.180274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.180274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.180274 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -158.814 Base-Backbone interact. energy: -1.695 local terms energy: -182.371708 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -514.294569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.294569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.294569 (E_RNA) where: Base-Base interactions energy: -320.339 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.591 local terms energy: -193.364764 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -624.700762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.700762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.700762 (E_RNA) where: Base-Base interactions energy: -415.359 where: short stacking energy: -177.449 Base-Backbone interact. energy: -1.089 local terms energy: -208.252741 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -48.467 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -396.957646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.957646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.957646 (E_RNA) where: Base-Base interactions energy: -220.779 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.750 local terms energy: -175.428625 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -236.205776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.205776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.205776 (E_RNA) where: Base-Base interactions energy: -103.383 where: short stacking energy: -64.161 Base-Backbone interact. energy: -1.633 local terms energy: -131.189860 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: 5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -232.361153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.361153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.361153 (E_RNA) where: Base-Base interactions energy: -84.281 where: short stacking energy: -82.867 Base-Backbone interact. energy: -0.886 local terms energy: -147.194251 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -11.244 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: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -794.909974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.909974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.909974 (E_RNA) where: Base-Base interactions energy: -535.429 where: short stacking energy: -243.582 Base-Backbone interact. energy: -2.190 local terms energy: -257.290739 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -74.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -751.977102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.977102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.977102 (E_RNA) where: Base-Base interactions energy: -497.610 where: short stacking energy: -221.387 Base-Backbone interact. energy: 0.680 local terms energy: -255.046356 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -65.701 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -710.009268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.009268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.009268 (E_RNA) where: Base-Base interactions energy: -478.805 where: short stacking energy: -190.232 Base-Backbone interact. energy: -0.667 local terms energy: -230.536730 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -733.964644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.964644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.964644 (E_RNA) where: Base-Base interactions energy: -520.985 where: short stacking energy: -209.568 Base-Backbone interact. energy: -3.522 local terms energy: -209.457183 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -60.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -611.989864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.989864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.989864 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -185.271 Base-Backbone interact. energy: 4.630 local terms energy: -175.665164 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -528.255645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.255645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.255645 (E_RNA) where: Base-Base interactions energy: -304.975 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.676 local terms energy: -222.604093 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -616.807109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.807109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.807109 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -184.663 Base-Backbone interact. energy: -0.732 local terms energy: -210.399970 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -400.714329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.714329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.714329 (E_RNA) where: Base-Base interactions energy: -237.088 where: short stacking energy: -115.817 Base-Backbone interact. energy: 0.313 local terms energy: -163.939112 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -223.650065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.650065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.650065 (E_RNA) where: Base-Base interactions energy: -88.381 where: short stacking energy: -73.782 Base-Backbone interact. energy: -0.776 local terms energy: -134.492979 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -223.712119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.712119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.712119 (E_RNA) where: Base-Base interactions energy: -91.533 where: short stacking energy: -66.652 Base-Backbone interact. energy: -1.953 local terms energy: -130.226313 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: 3.976 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: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -811.631325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.631325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.631325 (E_RNA) where: Base-Base interactions energy: -543.372 where: short stacking energy: -238.074 Base-Backbone interact. energy: 0.438 local terms energy: -268.697503 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -73.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -743.698057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.698057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.698057 (E_RNA) where: Base-Base interactions energy: -506.323 where: short stacking energy: -231.134 Base-Backbone interact. energy: 3.142 local terms energy: -240.517721 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -706.212055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.212055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.212055 (E_RNA) where: Base-Base interactions energy: -467.845 where: short stacking energy: -199.322 Base-Backbone interact. energy: -0.483 local terms energy: -237.883817 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -32.058 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -754.684975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.684975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.684975 (E_RNA) where: Base-Base interactions energy: -524.677 where: short stacking energy: -224.836 Base-Backbone interact. energy: -2.790 local terms energy: -227.218090 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -63.268 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: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -599.397275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.397275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.397275 (E_RNA) where: Base-Base interactions energy: -395.958 where: short stacking energy: -159.981 Base-Backbone interact. energy: 0.163 local terms energy: -203.602468 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -625.409454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.409454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.409454 (E_RNA) where: Base-Base interactions energy: -404.484 where: short stacking energy: -179.305 Base-Backbone interact. energy: -0.277 local terms energy: -220.647458 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -54.095 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: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -534.268743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.268743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.268743 (E_RNA) where: Base-Base interactions energy: -357.059 where: short stacking energy: -150.213 Base-Backbone interact. energy: -1.384 local terms energy: -175.825890 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -382.496294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.496294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.496294 (E_RNA) where: Base-Base interactions energy: -217.538 where: short stacking energy: -98.285 Base-Backbone interact. energy: -0.001 local terms energy: -164.956513 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -256.844820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.844820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.844820 (E_RNA) where: Base-Base interactions energy: -114.145 where: short stacking energy: -80.653 Base-Backbone interact. energy: 2.037 local terms energy: -144.737247 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -217.118377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.118377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.118377 (E_RNA) where: Base-Base interactions energy: -79.497 where: short stacking energy: -62.780 Base-Backbone interact. energy: -0.386 local terms energy: -137.235383 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: 10.282 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: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -786.604736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.604736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.604736 (E_RNA) where: Base-Base interactions energy: -533.928 where: short stacking energy: -239.221 Base-Backbone interact. energy: -0.275 local terms energy: -252.401052 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -707.634142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.634142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.634142 (E_RNA) where: Base-Base interactions energy: -465.853 where: short stacking energy: -194.752 Base-Backbone interact. energy: -0.857 local terms energy: -240.924069 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -727.971695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.971695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.971695 (E_RNA) where: Base-Base interactions energy: -498.257 where: short stacking energy: -190.680 Base-Backbone interact. energy: -1.856 local terms energy: -227.858606 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -678.902691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.902691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.902691 (E_RNA) where: Base-Base interactions energy: -474.788 where: short stacking energy: -209.870 Base-Backbone interact. energy: -0.519 local terms energy: -203.595701 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -45.095 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: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -648.452767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.452767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.452767 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -181.258 Base-Backbone interact. energy: 3.536 local terms energy: -218.301697 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -552.695976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.695976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.695976 (E_RNA) where: Base-Base interactions energy: -371.281 where: short stacking energy: -147.692 Base-Backbone interact. energy: 0.853 local terms energy: -182.268412 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -532.425341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.425341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.425341 (E_RNA) where: Base-Base interactions energy: -349.210 where: short stacking energy: -145.913 Base-Backbone interact. energy: -2.121 local terms energy: -181.094731 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -30.902 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -338.554963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.554963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.554963 (E_RNA) where: Base-Base interactions energy: -190.925 where: short stacking energy: -100.271 Base-Backbone interact. energy: -0.744 local terms energy: -146.885426 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -230.077469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.077469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.077469 (E_RNA) where: Base-Base interactions energy: -101.840 where: short stacking energy: -68.746 Base-Backbone interact. energy: -1.457 local terms energy: -126.780676 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: 9.365 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: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -243.096384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.096384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.096384 (E_RNA) where: Base-Base interactions energy: -101.253 where: short stacking energy: -82.808 Base-Backbone interact. energy: -1.680 local terms energy: -140.164013 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -798.328741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.328741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.328741 (E_RNA) where: Base-Base interactions energy: -535.211 where: short stacking energy: -236.160 Base-Backbone interact. energy: -2.277 local terms energy: -260.840697 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -757.895393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.895393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.895393 (E_RNA) where: Base-Base interactions energy: -525.175 where: short stacking energy: -221.671 Base-Backbone interact. energy: -0.847 local terms energy: -231.873953 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -715.330733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.330733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.330733 (E_RNA) where: Base-Base interactions energy: -467.323 where: short stacking energy: -205.905 Base-Backbone interact. energy: -0.144 local terms energy: -247.863738 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -64.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -669.044266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.044266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.044266 (E_RNA) where: Base-Base interactions energy: -450.814 where: short stacking energy: -198.425 Base-Backbone interact. energy: -1.377 local terms energy: -216.853789 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -645.383495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.383495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.383495 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -186.389 Base-Backbone interact. energy: -0.247 local terms energy: -218.359607 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -53.997 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -566.081983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.081983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081983 (E_RNA) where: Base-Base interactions energy: -358.886 where: short stacking energy: -157.356 Base-Backbone interact. energy: 4.240 local terms energy: -211.436196 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -536.222035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.222035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.222035 (E_RNA) where: Base-Base interactions energy: -354.328 where: short stacking energy: -153.298 Base-Backbone interact. energy: 0.003 local terms energy: -181.897439 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -379.603748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.603748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.603748 (E_RNA) where: Base-Base interactions energy: -227.898 where: short stacking energy: -115.005 Base-Backbone interact. energy: -0.563 local terms energy: -151.142403 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -231.325109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.325109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.325109 (E_RNA) where: Base-Base interactions energy: -87.644 where: short stacking energy: -74.385 Base-Backbone interact. energy: -0.007 local terms energy: -143.674056 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: 2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -227.818049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.818049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.818049 (E_RNA) where: Base-Base interactions energy: -86.203 where: short stacking energy: -71.318 Base-Backbone interact. energy: -0.454 local terms energy: -141.160904 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: 0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -803.168615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.168615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.168615 (E_RNA) where: Base-Base interactions energy: -549.614 where: short stacking energy: -242.820 Base-Backbone interact. energy: -2.126 local terms energy: -251.428166 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -69.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -741.448889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.448889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.448889 (E_RNA) where: Base-Base interactions energy: -517.187 where: short stacking energy: -210.648 Base-Backbone interact. energy: -0.129 local terms energy: -224.133127 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -705.445868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.445868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.445868 (E_RNA) where: Base-Base interactions energy: -477.544 where: short stacking energy: -210.846 Base-Backbone interact. energy: -0.788 local terms energy: -227.113828 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -691.858765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.858765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.858765 (E_RNA) where: Base-Base interactions energy: -474.531 where: short stacking energy: -193.898 Base-Backbone interact. energy: -0.753 local terms energy: -216.574229 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -635.108304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.108304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.108304 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -190.095 Base-Backbone interact. energy: 0.779 local terms energy: -226.799985 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -57.193 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: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -604.854113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.854113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.854113 (E_RNA) where: Base-Base interactions energy: -400.806 where: short stacking energy: -182.085 Base-Backbone interact. energy: -0.245 local terms energy: -203.802603 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -44.084 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -553.891950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.891950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.891950 (E_RNA) where: Base-Base interactions energy: -356.804 where: short stacking energy: -157.710 Base-Backbone interact. energy: -1.180 local terms energy: -195.907976 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -404.908531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.908531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.908531 (E_RNA) where: Base-Base interactions energy: -228.611 where: short stacking energy: -123.669 Base-Backbone interact. energy: -1.466 local terms energy: -174.831829 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -264.599388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.599388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.599388 (E_RNA) where: Base-Base interactions energy: -112.036 where: short stacking energy: -86.601 Base-Backbone interact. energy: 3.056 local terms energy: -155.619206 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -12.041 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: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -210.504555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.504555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.504555 (E_RNA) where: Base-Base interactions energy: -76.991 where: short stacking energy: -65.676 Base-Backbone interact. energy: 1.276 local terms energy: -134.789346 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: 4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -830.400722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.400722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.400722 (E_RNA) where: Base-Base interactions energy: -581.300 where: short stacking energy: -256.187 Base-Backbone interact. energy: -1.196 local terms energy: -247.904899 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -78.185 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: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -763.157628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.157628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.157628 (E_RNA) where: Base-Base interactions energy: -529.303 where: short stacking energy: -211.966 Base-Backbone interact. energy: -1.380 local terms energy: -232.474454 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -52.009 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: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -708.433779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.433779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.433779 (E_RNA) where: Base-Base interactions energy: -461.550 where: short stacking energy: -223.073 Base-Backbone interact. energy: -1.102 local terms energy: -245.781640 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -60.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -702.902364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.902364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.902364 (E_RNA) where: Base-Base interactions energy: -489.186 where: short stacking energy: -204.653 Base-Backbone interact. energy: -1.529 local terms energy: -212.187392 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -57.244 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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -596.101776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.101776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.101776 (E_RNA) where: Base-Base interactions energy: -390.418 where: short stacking energy: -155.627 Base-Backbone interact. energy: 0.229 local terms energy: -205.913392 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -41.509 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -561.882516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.882516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.882516 (E_RNA) where: Base-Base interactions energy: -373.789 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.090 local terms energy: -188.003057 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -573.041739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.041739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.041739 (E_RNA) where: Base-Base interactions energy: -387.570 where: short stacking energy: -181.196 Base-Backbone interact. energy: 0.954 local terms energy: -186.425037 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -38.366 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: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -356.880325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.880325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.880325 (E_RNA) where: Base-Base interactions energy: -204.738 where: short stacking energy: -123.455 Base-Backbone interact. energy: -1.378 local terms energy: -150.764141 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -258.699849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.699849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.699849 (E_RNA) where: Base-Base interactions energy: -100.123 where: short stacking energy: -88.231 Base-Backbone interact. energy: -0.941 local terms energy: -157.636058 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -202.985276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.985276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.985276 (E_RNA) where: Base-Base interactions energy: -71.759 where: short stacking energy: -64.076 Base-Backbone interact. energy: -1.061 local terms energy: -130.165909 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: 7.673 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: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -837.640202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.640202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.640202 (E_RNA) where: Base-Base interactions energy: -575.295 where: short stacking energy: -261.920 Base-Backbone interact. energy: -0.919 local terms energy: -261.425738 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -766.911801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.911801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.911801 (E_RNA) where: Base-Base interactions energy: -537.984 where: short stacking energy: -229.972 Base-Backbone interact. energy: -1.028 local terms energy: -227.899398 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -51.694 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: 74 Temperature: 1.000000 Total energy: -703.395427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.395427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.395427 (E_RNA) where: Base-Base interactions energy: -474.685 where: short stacking energy: -214.198 Base-Backbone interact. energy: -0.235 local terms energy: -228.474942 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -56.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -679.538043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.538043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.538043 (E_RNA) where: Base-Base interactions energy: -463.837 where: short stacking energy: -217.262 Base-Backbone interact. energy: -0.639 local terms energy: -215.062194 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -620.756989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.756989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.756989 (E_RNA) where: Base-Base interactions energy: -396.769 where: short stacking energy: -190.352 Base-Backbone interact. energy: -1.721 local terms energy: -222.266676 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -548.059406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.059406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.059406 (E_RNA) where: Base-Base interactions energy: -361.094 where: short stacking energy: -161.036 Base-Backbone interact. energy: 0.543 local terms energy: -187.508915 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -28.639 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: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -549.666408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.666408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.666408 (E_RNA) where: Base-Base interactions energy: -363.563 where: short stacking energy: -151.860 Base-Backbone interact. energy: -1.564 local terms energy: -184.539093 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -398.852625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.852625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.852625 (E_RNA) where: Base-Base interactions energy: -210.985 where: short stacking energy: -90.134 Base-Backbone interact. energy: 0.125 local terms energy: -187.992566 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -27.649 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: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -223.605185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.605185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.605185 (E_RNA) where: Base-Base interactions energy: -92.274 where: short stacking energy: -88.205 Base-Backbone interact. energy: -1.627 local terms energy: -129.703761 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -218.087747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.087747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.087747 (E_RNA) where: Base-Base interactions energy: -85.741 where: short stacking energy: -74.508 Base-Backbone interact. energy: -0.612 local terms energy: -131.734908 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: 0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -838.923869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.923869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.923869 (E_RNA) where: Base-Base interactions energy: -582.182 where: short stacking energy: -257.481 Base-Backbone interact. energy: -1.527 local terms energy: -255.214241 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -73.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -770.070112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.070112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.070112 (E_RNA) where: Base-Base interactions energy: -531.550 where: short stacking energy: -228.489 Base-Backbone interact. energy: 0.395 local terms energy: -238.914941 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -57.533 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -693.501580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.501580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.501580 (E_RNA) where: Base-Base interactions energy: -463.169 where: short stacking energy: -189.996 Base-Backbone interact. energy: -1.261 local terms energy: -229.072119 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -59.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -638.058127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.058127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.058127 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -189.834 Base-Backbone interact. energy: -0.757 local terms energy: -216.635761 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -54.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -675.919074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.919074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.919074 (E_RNA) where: Base-Base interactions energy: -442.411 where: short stacking energy: -197.542 Base-Backbone interact. energy: 1.399 local terms energy: -234.906521 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -58.382 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: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -542.084357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.084357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.084357 (E_RNA) where: Base-Base interactions energy: -324.161 where: short stacking energy: -147.222 Base-Backbone interact. energy: -1.148 local terms energy: -216.775485 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -537.575692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.575692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.575692 (E_RNA) where: Base-Base interactions energy: -338.764 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.466 local terms energy: -198.346092 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -38.072 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: 75 Temperature: 1.250000 Total energy: -416.222803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.222803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.222803 (E_RNA) where: Base-Base interactions energy: -250.331 where: short stacking energy: -128.542 Base-Backbone interact. energy: -0.583 local terms energy: -165.309489 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -21.956 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: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -242.626797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.626797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.626797 (E_RNA) where: Base-Base interactions energy: -94.622 where: short stacking energy: -74.060 Base-Backbone interact. energy: -1.012 local terms energy: -146.993066 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -25.119 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -213.346509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.346509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.346509 (E_RNA) where: Base-Base interactions energy: -78.450 where: short stacking energy: -68.278 Base-Backbone interact. energy: -1.329 local terms energy: -133.566984 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -860.874104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.874104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.874104 (E_RNA) where: Base-Base interactions energy: -591.885 where: short stacking energy: -242.825 Base-Backbone interact. energy: -0.618 local terms energy: -268.370247 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -43.211 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: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -773.806459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.806459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.806459 (E_RNA) where: Base-Base interactions energy: -531.912 where: short stacking energy: -223.041 Base-Backbone interact. energy: -0.831 local terms energy: -241.063542 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -694.272367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.272367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.272367 (E_RNA) where: Base-Base interactions energy: -460.413 where: short stacking energy: -179.397 Base-Backbone interact. energy: -0.802 local terms energy: -233.056621 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -693.905368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.905368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.905368 (E_RNA) where: Base-Base interactions energy: -457.828 where: short stacking energy: -206.638 Base-Backbone interact. energy: -0.613 local terms energy: -235.464081 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -59.649 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -668.529731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.529731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.529731 (E_RNA) where: Base-Base interactions energy: -461.952 where: short stacking energy: -224.694 Base-Backbone interact. energy: -0.042 local terms energy: -206.536004 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -55.252 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: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -576.733574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.733574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.733574 (E_RNA) where: Base-Base interactions energy: -372.671 where: short stacking energy: -173.236 Base-Backbone interact. energy: -1.220 local terms energy: -202.842287 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -494.809569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.809569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.809569 (E_RNA) where: Base-Base interactions energy: -307.937 where: short stacking energy: -138.934 Base-Backbone interact. energy: -1.710 local terms energy: -185.163066 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -409.921126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.921126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.921126 (E_RNA) where: Base-Base interactions energy: -230.053 where: short stacking energy: -127.070 Base-Backbone interact. energy: -0.538 local terms energy: -179.330614 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -230.639464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.639464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.639464 (E_RNA) where: Base-Base interactions energy: -94.843 where: short stacking energy: -59.217 Base-Backbone interact. energy: -0.808 local terms energy: -134.988815 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: 6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -202.448824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.448824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.448824 (E_RNA) where: Base-Base interactions energy: -74.399 where: short stacking energy: -57.225 Base-Backbone interact. energy: -0.505 local terms energy: -127.544895 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: 2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -857.356911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.356911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.356911 (E_RNA) where: Base-Base interactions energy: -594.158 where: short stacking energy: -254.081 Base-Backbone interact. energy: -0.427 local terms energy: -262.772296 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -71.421 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: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -751.480229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.480229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.480229 (E_RNA) where: Base-Base interactions energy: -510.809 where: short stacking energy: -219.131 Base-Backbone interact. energy: -2.607 local terms energy: -238.063881 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -59.000 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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -673.501383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.501383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.501383 (E_RNA) where: Base-Base interactions energy: -449.797 where: short stacking energy: -199.526 Base-Backbone interact. energy: -0.682 local terms energy: -223.023023 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -671.013746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.013746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.013746 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -205.893 Base-Backbone interact. energy: 0.070 local terms energy: -244.547699 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -60.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -666.895511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.895511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.895511 (E_RNA) where: Base-Base interactions energy: -448.686 where: short stacking energy: -194.434 Base-Backbone interact. energy: 0.814 local terms energy: -219.023548 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -56.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -556.108174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.108174 (E_RNA) where: Base-Base interactions energy: -353.548 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.647 local terms energy: -201.912661 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -504.823580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.823580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823580 (E_RNA) where: Base-Base interactions energy: -328.952 where: short stacking energy: -142.332 Base-Backbone interact. energy: -1.150 local terms energy: -174.721472 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -346.415129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.415129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.415129 (E_RNA) where: Base-Base interactions energy: -181.586 where: short stacking energy: -98.949 Base-Backbone interact. energy: -0.716 local terms energy: -164.112893 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -215.307019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.307019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.307019 (E_RNA) where: Base-Base interactions energy: -78.398 where: short stacking energy: -62.559 Base-Backbone interact. energy: -1.046 local terms energy: -135.863172 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: 8.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -198.232114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.232114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.232114 (E_RNA) where: Base-Base interactions energy: -66.213 where: short stacking energy: -53.364 Base-Backbone interact. energy: -0.498 local terms energy: -131.521567 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: 6.075 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: 78 Temperature: 0.900000 Total energy: -855.129758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.129758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.129758 (E_RNA) where: Base-Base interactions energy: -592.667 where: short stacking energy: -245.968 Base-Backbone interact. energy: 0.490 local terms energy: -262.952689 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -72.997 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -761.746156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.746156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.746156 (E_RNA) where: Base-Base interactions energy: -519.141 where: short stacking energy: -228.658 Base-Backbone interact. energy: -1.455 local terms energy: -241.150487 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -62.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -703.080039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.080039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.080039 (E_RNA) where: Base-Base interactions energy: -467.384 where: short stacking energy: -207.009 Base-Backbone interact. energy: 0.651 local terms energy: -236.346595 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -57.434 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -702.413947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.413947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.413947 (E_RNA) where: Base-Base interactions energy: -462.294 where: short stacking energy: -202.280 Base-Backbone interact. energy: -1.538 local terms energy: -238.582246 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -645.219341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.219341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.219341 (E_RNA) where: Base-Base interactions energy: -436.777 where: short stacking energy: -203.971 Base-Backbone interact. energy: -0.747 local terms energy: -207.694957 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -47.008 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -552.439123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.439123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.439123 (E_RNA) where: Base-Base interactions energy: -373.704 where: short stacking energy: -173.870 Base-Backbone interact. energy: 0.777 local terms energy: -179.511661 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -33.436 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: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -517.147420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.147420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.147420 (E_RNA) where: Base-Base interactions energy: -326.705 where: short stacking energy: -146.324 Base-Backbone interact. energy: -1.630 local terms energy: -188.811795 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -34.728 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: 78 Temperature: 1.250000 Total energy: -331.380369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.380369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.380369 (E_RNA) where: Base-Base interactions energy: -178.626 where: short stacking energy: -103.738 Base-Backbone interact. energy: 0.321 local terms energy: -153.075913 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -10.847 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: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -221.034553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.034553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.034553 (E_RNA) where: Base-Base interactions energy: -85.429 where: short stacking energy: -64.139 Base-Backbone interact. energy: -2.175 local terms energy: -133.430729 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: 3.219 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: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -221.752644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.752644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.752644 (E_RNA) where: Base-Base interactions energy: -100.237 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.524 local terms energy: -120.991371 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -5.101 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: 79 Temperature: 0.900000 Total energy: -854.750755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.750755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.750755 (E_RNA) where: Base-Base interactions energy: -595.171 where: short stacking energy: -248.278 Base-Backbone interact. energy: -0.235 local terms energy: -259.345009 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -73.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -776.381446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.381446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.381446 (E_RNA) where: Base-Base interactions energy: -531.226 where: short stacking energy: -219.463 Base-Backbone interact. energy: -4.158 local terms energy: -240.998291 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -62.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -714.186506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.186506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.186506 (E_RNA) where: Base-Base interactions energy: -471.725 where: short stacking energy: -216.396 Base-Backbone interact. energy: -1.210 local terms energy: -241.251360 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -702.226102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.226102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.226102 (E_RNA) where: Base-Base interactions energy: -486.538 where: short stacking energy: -204.534 Base-Backbone interact. energy: -0.405 local terms energy: -215.282807 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -650.827687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.827687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.827687 (E_RNA) where: Base-Base interactions energy: -440.255 where: short stacking energy: -189.093 Base-Backbone interact. energy: 0.589 local terms energy: -211.162420 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -52.492 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: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -532.413692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.413692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.413692 (E_RNA) where: Base-Base interactions energy: -335.171 where: short stacking energy: -137.067 Base-Backbone interact. energy: -2.041 local terms energy: -195.201914 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -506.837407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.837407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.837407 (E_RNA) where: Base-Base interactions energy: -331.930 where: short stacking energy: -151.959 Base-Backbone interact. energy: 3.137 local terms energy: -178.044432 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -29.798 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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -326.554489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.554489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.554489 (E_RNA) where: Base-Base interactions energy: -170.845 where: short stacking energy: -97.692 Base-Backbone interact. energy: -0.325 local terms energy: -155.384007 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -218.517713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.517713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.517713 (E_RNA) where: Base-Base interactions energy: -74.735 where: short stacking energy: -64.259 Base-Backbone interact. energy: 4.400 local terms energy: -148.183115 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -1.396 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: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -203.421335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.421335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.421335 (E_RNA) where: Base-Base interactions energy: -77.062 where: short stacking energy: -68.881 Base-Backbone interact. energy: -0.834 local terms energy: -125.525097 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: 7.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -861.854464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.854464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.854464 (E_RNA) where: Base-Base interactions energy: -594.661 where: short stacking energy: -267.353 Base-Backbone interact. energy: -0.646 local terms energy: -266.548004 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -73.376 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: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -800.202777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.202777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.202777 (E_RNA) where: Base-Base interactions energy: -550.790 where: short stacking energy: -229.863 Base-Backbone interact. energy: -1.415 local terms energy: -247.997663 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -64.104 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: 80 Temperature: 1.000000 Total energy: -696.324343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.324343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.324343 (E_RNA) where: Base-Base interactions energy: -465.886 where: short stacking energy: -200.315 Base-Backbone interact. energy: -1.552 local terms energy: -228.885964 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -672.630342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.630342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.630342 (E_RNA) where: Base-Base interactions energy: -466.360 where: short stacking energy: -207.684 Base-Backbone interact. energy: 2.324 local terms energy: -208.594163 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -46.629 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: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -666.790268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.790268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.790268 (E_RNA) where: Base-Base interactions energy: -434.251 where: short stacking energy: -179.202 Base-Backbone interact. energy: -1.868 local terms energy: -230.670647 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -529.233143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.233143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.233143 (E_RNA) where: Base-Base interactions energy: -324.563 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.886 local terms energy: -203.783712 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -510.914878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.914878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.914878 (E_RNA) where: Base-Base interactions energy: -337.560 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.283 local terms energy: -173.072325 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -332.714820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.714820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.714820 (E_RNA) where: Base-Base interactions energy: -182.915 where: short stacking energy: -94.329 Base-Backbone interact. energy: -1.211 local terms energy: -148.589145 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -226.876962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.876962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.876962 (E_RNA) where: Base-Base interactions energy: -87.340 where: short stacking energy: -60.730 Base-Backbone interact. energy: -0.746 local terms energy: -138.790326 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -211.384389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.384389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.384389 (E_RNA) where: Base-Base interactions energy: -70.637 where: short stacking energy: -64.627 Base-Backbone interact. energy: -0.886 local terms energy: -139.861211 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -22.719 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: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -848.963446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.963446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.963446 (E_RNA) where: Base-Base interactions energy: -593.916 where: short stacking energy: -249.963 Base-Backbone interact. energy: 0.296 local terms energy: -255.343694 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -74.709 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: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -799.582789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.582789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.582789 (E_RNA) where: Base-Base interactions energy: -557.113 where: short stacking energy: -232.604 Base-Backbone interact. energy: 1.644 local terms energy: -244.113998 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -66.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -718.860502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.860502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.860502 (E_RNA) where: Base-Base interactions energy: -484.875 where: short stacking energy: -195.431 Base-Backbone interact. energy: 0.899 local terms energy: -234.884272 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -58.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -689.001824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.001824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.001824 (E_RNA) where: Base-Base interactions energy: -470.002 where: short stacking energy: -206.848 Base-Backbone interact. energy: 0.291 local terms energy: -219.290894 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -621.892995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.892995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.892995 (E_RNA) where: Base-Base interactions energy: -411.018 where: short stacking energy: -178.567 Base-Backbone interact. energy: -1.731 local terms energy: -209.144637 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -48.525 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: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -508.105879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.105879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.105879 (E_RNA) where: Base-Base interactions energy: -329.418 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.673 local terms energy: -178.014980 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -487.058871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.058871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.058871 (E_RNA) where: Base-Base interactions energy: -305.325 where: short stacking energy: -131.149 Base-Backbone interact. energy: 0.044 local terms energy: -181.777998 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -353.029587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.029587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.029587 (E_RNA) where: Base-Base interactions energy: -210.566 where: short stacking energy: -114.296 Base-Backbone interact. energy: -0.753 local terms energy: -141.710494 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -234.428189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.428189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.428189 (E_RNA) where: Base-Base interactions energy: -87.908 where: short stacking energy: -69.610 Base-Backbone interact. energy: -0.398 local terms energy: -146.122182 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -21.762 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: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -222.238977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.238977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.238977 (E_RNA) where: Base-Base interactions energy: -86.147 where: short stacking energy: -86.046 Base-Backbone interact. energy: -0.342 local terms energy: -135.749419 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -852.465462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.465462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.465462 (E_RNA) where: Base-Base interactions energy: -585.158 where: short stacking energy: -254.710 Base-Backbone interact. energy: -0.338 local terms energy: -266.969377 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -74.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -786.840287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.840287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.840287 (E_RNA) where: Base-Base interactions energy: -532.362 where: short stacking energy: -230.862 Base-Backbone interact. energy: -4.057 local terms energy: -250.421716 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -698.612486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.612486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.612486 (E_RNA) where: Base-Base interactions energy: -465.301 where: short stacking energy: -200.900 Base-Backbone interact. energy: -0.681 local terms energy: -232.630933 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -59.180 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: 82 Temperature: 1.050000 Total energy: -686.259083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.259083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.259083 (E_RNA) where: Base-Base interactions energy: -471.164 where: short stacking energy: -202.021 Base-Backbone interact. energy: -0.597 local terms energy: -214.498329 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -46.629 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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -642.939298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.939298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.939298 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -192.544 Base-Backbone interact. energy: 0.562 local terms energy: -220.803175 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -53.555 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: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -508.614696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.614696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.614696 (E_RNA) where: Base-Base interactions energy: -336.453 where: short stacking energy: -158.678 Base-Backbone interact. energy: -2.840 local terms energy: -169.321204 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -520.106841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.106841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.106841 (E_RNA) where: Base-Base interactions energy: -341.590 where: short stacking energy: -148.599 Base-Backbone interact. energy: 1.606 local terms energy: -180.121980 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -342.324165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.324165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.324165 (E_RNA) where: Base-Base interactions energy: -195.948 where: short stacking energy: -101.480 Base-Backbone interact. energy: 1.924 local terms energy: -148.300240 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -226.445286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.445286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.445286 (E_RNA) where: Base-Base interactions energy: -79.245 where: short stacking energy: -65.177 Base-Backbone interact. energy: -0.011 local terms energy: -147.189155 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -216.762975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.762975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.762975 (E_RNA) where: Base-Base interactions energy: -68.065 where: short stacking energy: -62.385 Base-Backbone interact. energy: -2.522 local terms energy: -146.175315 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -5.286 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: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -859.647807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.647807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.647807 (E_RNA) where: Base-Base interactions energy: -597.121 where: short stacking energy: -259.148 Base-Backbone interact. energy: -0.096 local terms energy: -262.430441 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -74.824 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: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -778.774477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.774477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.774477 (E_RNA) where: Base-Base interactions energy: -537.194 where: short stacking energy: -221.035 Base-Backbone interact. energy: -3.545 local terms energy: -238.035004 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -62.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -747.038615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.038615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.038615 (E_RNA) where: Base-Base interactions energy: -494.577 where: short stacking energy: -217.400 Base-Backbone interact. energy: -1.326 local terms energy: -251.135889 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -71.854 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: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -653.608011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.608011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.608011 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -186.965 Base-Backbone interact. energy: -0.785 local terms energy: -213.432701 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -53.143 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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -654.028236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.028236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.028236 (E_RNA) where: Base-Base interactions energy: -446.437 where: short stacking energy: -198.354 Base-Backbone interact. energy: -0.722 local terms energy: -206.869185 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -553.636926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.636926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.636926 (E_RNA) where: Base-Base interactions energy: -378.211 where: short stacking energy: -150.927 Base-Backbone interact. energy: 0.329 local terms energy: -175.755323 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -551.112895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.112895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.112895 (E_RNA) where: Base-Base interactions energy: -359.429 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.396 local terms energy: -191.288273 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -330.731262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.731262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.731262 (E_RNA) where: Base-Base interactions energy: -156.310 where: short stacking energy: -81.921 Base-Backbone interact. energy: -0.744 local terms energy: -173.677039 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -9.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -222.000016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.000016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.000016 (E_RNA) where: Base-Base interactions energy: -84.130 where: short stacking energy: -69.215 Base-Backbone interact. energy: -1.386 local terms energy: -136.484451 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -10.120 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: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -258.607714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.607714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.607714 (E_RNA) where: Base-Base interactions energy: -117.090 where: short stacking energy: -100.461 Base-Backbone interact. energy: 0.226 local terms energy: -141.743621 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -851.650088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.650088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.650088 (E_RNA) where: Base-Base interactions energy: -596.879 where: short stacking energy: -245.602 Base-Backbone interact. energy: -1.681 local terms energy: -253.090103 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -71.108 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: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -792.651422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.651422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.651422 (E_RNA) where: Base-Base interactions energy: -557.664 where: short stacking energy: -223.801 Base-Backbone interact. energy: -1.837 local terms energy: -233.150007 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -65.678 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -755.631829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.631829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.631829 (E_RNA) where: Base-Base interactions energy: -503.660 where: short stacking energy: -220.715 Base-Backbone interact. energy: 0.170 local terms energy: -252.141484 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -70.624 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: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -636.683257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.683257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.683257 (E_RNA) where: Base-Base interactions energy: -436.072 where: short stacking energy: -192.144 Base-Backbone interact. energy: -0.904 local terms energy: -199.706730 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -651.602467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.602467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.602467 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -193.451 Base-Backbone interact. energy: -1.548 local terms energy: -219.395227 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -539.804359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.804359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.804359 (E_RNA) where: Base-Base interactions energy: -362.227 where: short stacking energy: -168.831 Base-Backbone interact. energy: -1.573 local terms energy: -176.004165 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -540.320562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.320562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.320562 (E_RNA) where: Base-Base interactions energy: -355.379 where: short stacking energy: -160.908 Base-Backbone interact. energy: 1.998 local terms energy: -186.939591 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -367.040523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.040523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.040523 (E_RNA) where: Base-Base interactions energy: -208.952 where: short stacking energy: -113.054 Base-Backbone interact. energy: -0.281 local terms energy: -157.806826 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -239.566790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.566790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.566790 (E_RNA) where: Base-Base interactions energy: -116.528 where: short stacking energy: -80.761 Base-Backbone interact. energy: 2.338 local terms energy: -125.377047 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: 0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -210.857144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.857144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.857144 (E_RNA) where: Base-Base interactions energy: -87.617 where: short stacking energy: -67.285 Base-Backbone interact. energy: 1.930 local terms energy: -125.169609 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -848.983413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.983413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.983413 (E_RNA) where: Base-Base interactions energy: -581.778 where: short stacking energy: -247.233 Base-Backbone interact. energy: -0.777 local terms energy: -266.429289 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -77.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -782.892294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.892294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.892294 (E_RNA) where: Base-Base interactions energy: -534.757 where: short stacking energy: -247.699 Base-Backbone interact. energy: -0.509 local terms energy: -247.626362 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -67.794 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -773.858707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.858707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.858707 (E_RNA) where: Base-Base interactions energy: -542.934 where: short stacking energy: -221.645 Base-Backbone interact. energy: 4.874 local terms energy: -235.798735 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -58.525 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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -611.766553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.766553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.766553 (E_RNA) where: Base-Base interactions energy: -407.110 where: short stacking energy: -196.309 Base-Backbone interact. energy: -0.941 local terms energy: -203.715950 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -643.300416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.300416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.300416 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -191.030 Base-Backbone interact. energy: -1.940 local terms energy: -222.988981 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -34.423 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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -554.094548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.094548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.094548 (E_RNA) where: Base-Base interactions energy: -377.332 where: short stacking energy: -158.724 Base-Backbone interact. energy: -1.062 local terms energy: -175.700663 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -497.780225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.780225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.780225 (E_RNA) where: Base-Base interactions energy: -313.077 where: short stacking energy: -151.221 Base-Backbone interact. energy: 0.196 local terms energy: -184.898723 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -354.913769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.913769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.913769 (E_RNA) where: Base-Base interactions energy: -183.821 where: short stacking energy: -96.987 Base-Backbone interact. energy: -0.654 local terms energy: -170.438971 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -234.899708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.899708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.899708 (E_RNA) where: Base-Base interactions energy: -78.590 where: short stacking energy: -67.730 Base-Backbone interact. energy: -1.977 local terms energy: -154.332568 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -210.185715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.185715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.185715 (E_RNA) where: Base-Base interactions energy: -67.654 where: short stacking energy: -66.349 Base-Backbone interact. energy: -0.792 local terms energy: -141.739800 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: 0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -849.824972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.824972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.824972 (E_RNA) where: Base-Base interactions energy: -581.786 where: short stacking energy: -254.687 Base-Backbone interact. energy: -0.632 local terms energy: -267.407332 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -71.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -775.310785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.310785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.310785 (E_RNA) where: Base-Base interactions energy: -526.213 where: short stacking energy: -236.569 Base-Backbone interact. energy: -0.546 local terms energy: -248.551446 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -63.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -761.877108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.877108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.877108 (E_RNA) where: Base-Base interactions energy: -538.887 where: short stacking energy: -232.692 Base-Backbone interact. energy: -1.329 local terms energy: -221.661274 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -61.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -568.543252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.543252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543252 (E_RNA) where: Base-Base interactions energy: -376.391 where: short stacking energy: -163.508 Base-Backbone interact. energy: -1.256 local terms energy: -190.896560 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -664.107595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.107595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.107595 (E_RNA) where: Base-Base interactions energy: -460.400 where: short stacking energy: -197.610 Base-Backbone interact. energy: 6.436 local terms energy: -210.142985 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -636.960550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.960550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.960550 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -196.918 Base-Backbone interact. energy: -0.362 local terms energy: -199.975845 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -507.579929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.579929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.579929 (E_RNA) where: Base-Base interactions energy: -317.865 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.865 local terms energy: -188.849624 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -417.548986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.548986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.548986 (E_RNA) where: Base-Base interactions energy: -241.647 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.709 local terms energy: -175.192416 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -246.568346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.568346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.568346 (E_RNA) where: Base-Base interactions energy: -83.123 where: short stacking energy: -69.599 Base-Backbone interact. energy: 0.624 local terms energy: -164.069215 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -208.908785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.908785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.908785 (E_RNA) where: Base-Base interactions energy: -89.197 where: short stacking energy: -62.718 Base-Backbone interact. energy: -0.553 local terms energy: -119.158601 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: 7.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -839.810590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.810590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.810590 (E_RNA) where: Base-Base interactions energy: -572.940 where: short stacking energy: -250.347 Base-Backbone interact. energy: -0.304 local terms energy: -266.566860 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -41.748 tors. eta vs tors. theta energy: -82.336 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -776.908958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.908958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.908958 (E_RNA) where: Base-Base interactions energy: -541.633 where: short stacking energy: -241.593 Base-Backbone interact. energy: -2.058 local terms energy: -233.217427 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -66.697 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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -752.854704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.854704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.854704 (E_RNA) where: Base-Base interactions energy: -517.049 where: short stacking energy: -220.448 Base-Backbone interact. energy: -2.353 local terms energy: -233.453232 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -679.318596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.318596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.318596 (E_RNA) where: Base-Base interactions energy: -462.112 where: short stacking energy: -191.272 Base-Backbone interact. energy: -1.092 local terms energy: -216.114969 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -547.704292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.704292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.704292 (E_RNA) where: Base-Base interactions energy: -356.129 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.786 local terms energy: -190.789240 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -590.417332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.417332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.417332 (E_RNA) where: Base-Base interactions energy: -386.532 where: short stacking energy: -174.849 Base-Backbone interact. energy: -2.179 local terms energy: -201.706817 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -535.747303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.747303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.747303 (E_RNA) where: Base-Base interactions energy: -345.584 where: short stacking energy: -157.774 Base-Backbone interact. energy: -1.252 local terms energy: -188.911900 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -31.798 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: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -398.374432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.374432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.374432 (E_RNA) where: Base-Base interactions energy: -239.653 where: short stacking energy: -124.005 Base-Backbone interact. energy: -0.311 local terms energy: -158.410624 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -236.076657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.076657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.076657 (E_RNA) where: Base-Base interactions energy: -85.607 where: short stacking energy: -85.607 Base-Backbone interact. energy: -0.445 local terms energy: -150.024101 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -13.839 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: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -222.970661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.970661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.970661 (E_RNA) where: Base-Base interactions energy: -89.743 where: short stacking energy: -78.194 Base-Backbone interact. energy: -1.273 local terms energy: -131.954558 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -868.929833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.929833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.929833 (E_RNA) where: Base-Base interactions energy: -604.972 where: short stacking energy: -268.288 Base-Backbone interact. energy: 0.067 local terms energy: -264.025440 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -76.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -792.182624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.182624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.182624 (E_RNA) where: Base-Base interactions energy: -528.240 where: short stacking energy: -244.322 Base-Backbone interact. energy: -1.464 local terms energy: -262.478238 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -68.927 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -763.671087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.671087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.671087 (E_RNA) where: Base-Base interactions energy: -526.297 where: short stacking energy: -215.601 Base-Backbone interact. energy: -1.216 local terms energy: -236.158344 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -676.199787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.199787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.199787 (E_RNA) where: Base-Base interactions energy: -461.853 where: short stacking energy: -199.061 Base-Backbone interact. energy: -1.182 local terms energy: -213.165570 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -26.671 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -593.136629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.136629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.136629 (E_RNA) where: Base-Base interactions energy: -400.751 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.870 local terms energy: -191.516054 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -38.206 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -536.179682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.179682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.179682 (E_RNA) where: Base-Base interactions energy: -354.084 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.501 local terms energy: -181.594844 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -519.233204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.233204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.233204 (E_RNA) where: Base-Base interactions energy: -346.296 where: short stacking energy: -146.795 Base-Backbone interact. energy: -1.811 local terms energy: -171.126157 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -435.741282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.741282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.741282 (E_RNA) where: Base-Base interactions energy: -275.443 where: short stacking energy: -126.958 Base-Backbone interact. energy: -1.703 local terms energy: -158.594341 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -216.480720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.480720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.480720 (E_RNA) where: Base-Base interactions energy: -92.814 where: short stacking energy: -73.752 Base-Backbone interact. energy: -0.017 local terms energy: -123.649595 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: 4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -212.910486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.910486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.910486 (E_RNA) where: Base-Base interactions energy: -80.251 where: short stacking energy: -62.557 Base-Backbone interact. energy: -0.623 local terms energy: -132.036745 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: 4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -840.750479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.750479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.750479 (E_RNA) where: Base-Base interactions energy: -580.501 where: short stacking energy: -258.309 Base-Backbone interact. energy: -1.340 local terms energy: -258.909484 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -72.335 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: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -777.515402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.515402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.515402 (E_RNA) where: Base-Base interactions energy: -540.399 where: short stacking energy: -220.025 Base-Backbone interact. energy: 1.094 local terms energy: -238.210526 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -60.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -769.990739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.990739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.990739 (E_RNA) where: Base-Base interactions energy: -531.266 where: short stacking energy: -232.402 Base-Backbone interact. energy: -0.659 local terms energy: -238.065550 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -59.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -672.331698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.331698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.331698 (E_RNA) where: Base-Base interactions energy: -439.235 where: short stacking energy: -202.381 Base-Backbone interact. energy: 5.145 local terms energy: -238.242085 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -55.172 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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -595.407118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.407118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.407118 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.435 local terms energy: -202.161483 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -46.211 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: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -580.885352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.885352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885352 (E_RNA) where: Base-Base interactions energy: -361.665 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.557 local terms energy: -218.663139 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -50.191 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -489.590969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.590969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.590969 (E_RNA) where: Base-Base interactions energy: -306.949 where: short stacking energy: -129.954 Base-Backbone interact. energy: -0.937 local terms energy: -181.704758 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -31.755 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -441.883331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.883331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.883331 (E_RNA) where: Base-Base interactions energy: -278.866 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.584 local terms energy: -162.433065 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -236.315383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.315383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.315383 (E_RNA) where: Base-Base interactions energy: -113.648 where: short stacking energy: -76.047 Base-Backbone interact. energy: 3.081 local terms energy: -125.747681 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: 7.711 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: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -216.551984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551984 (E_RNA) where: Base-Base interactions energy: -80.169 where: short stacking energy: -65.330 Base-Backbone interact. energy: 4.492 local terms energy: -140.875202 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -851.468718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.468718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.468718 (E_RNA) where: Base-Base interactions energy: -600.575 where: short stacking energy: -249.267 Base-Backbone interact. energy: -0.180 local terms energy: -250.713450 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -73.455 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: 90 Temperature: 0.950000 Total energy: -772.650500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.650500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.650500 (E_RNA) where: Base-Base interactions energy: -536.451 where: short stacking energy: -230.592 Base-Backbone interact. energy: -3.845 local terms energy: -232.354410 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -33.876 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: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -753.334439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.334439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.334439 (E_RNA) where: Base-Base interactions energy: -506.330 where: short stacking energy: -223.503 Base-Backbone interact. energy: -3.214 local terms energy: -243.789713 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -711.826560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.826560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.826560 (E_RNA) where: Base-Base interactions energy: -475.480 where: short stacking energy: -198.748 Base-Backbone interact. energy: 2.195 local terms energy: -238.541892 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -52.809 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: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -623.884489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.884489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.884489 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -188.357 Base-Backbone interact. energy: 1.123 local terms energy: -215.806382 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -591.094609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.094609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.094609 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.788 local terms energy: -210.455644 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -543.493722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.493722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.493722 (E_RNA) where: Base-Base interactions energy: -347.030 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.574 local terms energy: -195.889475 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -30.172 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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -378.250935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.250935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.250935 (E_RNA) where: Base-Base interactions energy: -221.473 where: short stacking energy: -110.617 Base-Backbone interact. energy: 2.965 local terms energy: -159.743205 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -212.923302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.923302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.923302 (E_RNA) where: Base-Base interactions energy: -79.483 where: short stacking energy: -67.630 Base-Backbone interact. energy: -0.508 local terms energy: -132.932162 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: 1.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -198.965500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.965500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.965500 (E_RNA) where: Base-Base interactions energy: -81.429 where: short stacking energy: -68.063 Base-Backbone interact. energy: -0.612 local terms energy: -116.924695 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -846.051254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.051254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.051254 (E_RNA) where: Base-Base interactions energy: -586.384 where: short stacking energy: -252.216 Base-Backbone interact. energy: -2.018 local terms energy: -257.648951 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -74.068 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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -768.175004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.175004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.175004 (E_RNA) where: Base-Base interactions energy: -536.101 where: short stacking energy: -213.882 Base-Backbone interact. energy: -2.157 local terms energy: -229.916632 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -775.177148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.177148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.177148 (E_RNA) where: Base-Base interactions energy: -533.884 where: short stacking energy: -233.717 Base-Backbone interact. energy: 3.780 local terms energy: -245.073031 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -68.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -698.688194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.688194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.688194 (E_RNA) where: Base-Base interactions energy: -470.374 where: short stacking energy: -210.080 Base-Backbone interact. energy: -1.603 local terms energy: -226.711394 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -58.398 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: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -667.414411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.414411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.414411 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -187.997 Base-Backbone interact. energy: -0.808 local terms energy: -225.823682 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -579.099518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.099518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.099518 (E_RNA) where: Base-Base interactions energy: -374.576 where: short stacking energy: -158.178 Base-Backbone interact. energy: 1.196 local terms energy: -205.719555 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -512.247334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.247334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.247334 (E_RNA) where: Base-Base interactions energy: -341.331 where: short stacking energy: -165.983 Base-Backbone interact. energy: 2.028 local terms energy: -172.944253 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -361.430699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.430699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.430699 (E_RNA) where: Base-Base interactions energy: -230.514 where: short stacking energy: -106.197 Base-Backbone interact. energy: -0.108 local terms energy: -130.808468 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -9.441 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: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -228.659108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.659108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.659108 (E_RNA) where: Base-Base interactions energy: -96.341 where: short stacking energy: -80.747 Base-Backbone interact. energy: -0.627 local terms energy: -131.690991 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -219.685438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.685438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.685438 (E_RNA) where: Base-Base interactions energy: -87.152 where: short stacking energy: -59.547 Base-Backbone interact. energy: -1.076 local terms energy: -131.457394 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: 7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -859.494504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.494504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.494504 (E_RNA) where: Base-Base interactions energy: -599.215 where: short stacking energy: -254.684 Base-Backbone interact. energy: -0.318 local terms energy: -259.961642 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -785.845137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.845137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.845137 (E_RNA) where: Base-Base interactions energy: -550.005 where: short stacking energy: -233.319 Base-Backbone interact. energy: -2.824 local terms energy: -233.016260 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -62.708 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: 92 Temperature: 1.000000 Total energy: -776.737357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.737357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.737357 (E_RNA) where: Base-Base interactions energy: -533.844 where: short stacking energy: -234.459 Base-Backbone interact. energy: -0.837 local terms energy: -242.056542 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -71.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -685.901117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.901117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.901117 (E_RNA) where: Base-Base interactions energy: -443.778 where: short stacking energy: -210.104 Base-Backbone interact. energy: -0.987 local terms energy: -241.136590 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -639.239630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.239630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.239630 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -190.121 Base-Backbone interact. energy: 0.608 local terms energy: -215.981858 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -46.601 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -581.837385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.837385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.837385 (E_RNA) where: Base-Base interactions energy: -374.429 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.473 local terms energy: -206.935506 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -538.272843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.272843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.272843 (E_RNA) where: Base-Base interactions energy: -349.396 where: short stacking energy: -157.163 Base-Backbone interact. energy: 1.824 local terms energy: -190.701112 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -41.231 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: 92 Temperature: 1.250000 Total energy: -336.032341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.032341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.032341 (E_RNA) where: Base-Base interactions energy: -195.394 where: short stacking energy: -114.235 Base-Backbone interact. energy: -0.113 local terms energy: -140.524583 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -219.627933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.627933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.627933 (E_RNA) where: Base-Base interactions energy: -90.810 where: short stacking energy: -55.640 Base-Backbone interact. energy: 1.637 local terms energy: -130.454063 where: bonds (distance) C4'-P energy: -57.530 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: 3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -264.456047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.456047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.456047 (E_RNA) where: Base-Base interactions energy: -121.706 where: short stacking energy: -65.458 Base-Backbone interact. energy: 1.130 local terms energy: -143.880185 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -844.293580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.293580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.293580 (E_RNA) where: Base-Base interactions energy: -581.087 where: short stacking energy: -257.500 Base-Backbone interact. energy: -0.783 local terms energy: -262.423784 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -77.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -769.948081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.948081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.948081 (E_RNA) where: Base-Base interactions energy: -536.019 where: short stacking energy: -224.466 Base-Backbone interact. energy: 0.873 local terms energy: -234.802105 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -61.381 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: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -764.965892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.965892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.965892 (E_RNA) where: Base-Base interactions energy: -516.790 where: short stacking energy: -215.779 Base-Backbone interact. energy: -0.430 local terms energy: -247.745476 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -68.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -710.346698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.346698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.346698 (E_RNA) where: Base-Base interactions energy: -465.288 where: short stacking energy: -216.637 Base-Backbone interact. energy: -0.473 local terms energy: -244.585421 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -59.064 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -655.387748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.387748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.387748 (E_RNA) where: Base-Base interactions energy: -447.097 where: short stacking energy: -188.537 Base-Backbone interact. energy: -1.074 local terms energy: -207.216440 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -29.085 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: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -567.176682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.176682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.176682 (E_RNA) where: Base-Base interactions energy: -363.762 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.156 local terms energy: -203.259054 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -508.896698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.896698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.896698 (E_RNA) where: Base-Base interactions energy: -345.208 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.688 local terms energy: -163.000780 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -34.498 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: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -348.873431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.873431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.873431 (E_RNA) where: Base-Base interactions energy: -205.791 where: short stacking energy: -112.099 Base-Backbone interact. energy: -0.373 local terms energy: -142.708855 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -293.209436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.209436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.209436 (E_RNA) where: Base-Base interactions energy: -140.965 where: short stacking energy: -82.830 Base-Backbone interact. energy: -0.851 local terms energy: -151.393464 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -1.593 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: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -324.391645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.391645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.391645 (E_RNA) where: Base-Base interactions energy: -165.979 where: short stacking energy: -115.284 Base-Backbone interact. energy: -0.802 local terms energy: -157.611102 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -842.912720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.912720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.912720 (E_RNA) where: Base-Base interactions energy: -586.913 where: short stacking energy: -248.244 Base-Backbone interact. energy: 0.191 local terms energy: -256.190950 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -78.033 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -798.518417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.518417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.518417 (E_RNA) where: Base-Base interactions energy: -558.520 where: short stacking energy: -226.751 Base-Backbone interact. energy: 2.047 local terms energy: -242.044653 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -760.220733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.220733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.220733 (E_RNA) where: Base-Base interactions energy: -509.975 where: short stacking energy: -222.582 Base-Backbone interact. energy: -0.629 local terms energy: -249.616622 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -67.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -690.447631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.447631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.447631 (E_RNA) where: Base-Base interactions energy: -452.508 where: short stacking energy: -221.141 Base-Backbone interact. energy: 1.745 local terms energy: -239.683962 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -63.196 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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -612.971492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.971492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.971492 (E_RNA) where: Base-Base interactions energy: -402.017 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.401 local terms energy: -210.553455 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -42.187 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -564.621233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.621233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.621233 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.322 local terms energy: -209.858194 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -525.481689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.481689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.481689 (E_RNA) where: Base-Base interactions energy: -331.720 where: short stacking energy: -146.952 Base-Backbone interact. energy: -1.117 local terms energy: -192.644493 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -379.594426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.594426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.594426 (E_RNA) where: Base-Base interactions energy: -212.330 where: short stacking energy: -118.096 Base-Backbone interact. energy: -1.310 local terms energy: -165.954461 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -18.085 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: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -323.436210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.436210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.436210 (E_RNA) where: Base-Base interactions energy: -169.279 where: short stacking energy: -97.909 Base-Backbone interact. energy: 2.386 local terms energy: -156.543888 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -13.550 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: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -252.003523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.003523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.003523 (E_RNA) where: Base-Base interactions energy: -107.497 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.765 local terms energy: -143.741112 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: 6.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -842.339810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.339810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.339810 (E_RNA) where: Base-Base interactions energy: -583.449 where: short stacking energy: -249.275 Base-Backbone interact. energy: -0.083 local terms energy: -258.807930 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -73.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -790.919015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.919015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.919015 (E_RNA) where: Base-Base interactions energy: -532.743 where: short stacking energy: -212.893 Base-Backbone interact. energy: -1.948 local terms energy: -256.228680 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -70.112 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: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -776.001225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.001225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.001225 (E_RNA) where: Base-Base interactions energy: -533.571 where: short stacking energy: -234.501 Base-Backbone interact. energy: -0.838 local terms energy: -241.591742 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -63.482 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: 95 Temperature: 1.050000 Total energy: -681.164254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.164254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.164254 (E_RNA) where: Base-Base interactions energy: -451.850 where: short stacking energy: -207.974 Base-Backbone interact. energy: -0.490 local terms energy: -228.823733 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -57.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -570.517758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.517758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.517758 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -167.862 Base-Backbone interact. energy: -3.659 local terms energy: -180.046773 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -555.543774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.543774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.543774 (E_RNA) where: Base-Base interactions energy: -350.787 where: short stacking energy: -153.661 Base-Backbone interact. energy: -1.417 local terms energy: -203.339844 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -565.595206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.595206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.595206 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.956 local terms energy: -184.010887 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -355.608814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.608814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.608814 (E_RNA) where: Base-Base interactions energy: -205.814 where: short stacking energy: -135.697 Base-Backbone interact. energy: -0.686 local terms energy: -149.108687 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -377.778975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.778975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.778975 (E_RNA) where: Base-Base interactions energy: -218.984 where: short stacking energy: -119.966 Base-Backbone interact. energy: -0.039 local terms energy: -158.755560 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -245.851754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.851754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.851754 (E_RNA) where: Base-Base interactions energy: -91.637 where: short stacking energy: -82.876 Base-Backbone interact. energy: -0.139 local terms energy: -154.075220 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -855.958923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.958923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.958923 (E_RNA) where: Base-Base interactions energy: -587.690 where: short stacking energy: -260.478 Base-Backbone interact. energy: -0.555 local terms energy: -267.714115 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -79.843 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -775.392942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.392942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.392942 (E_RNA) where: Base-Base interactions energy: -535.648 where: short stacking energy: -229.992 Base-Backbone interact. energy: -0.417 local terms energy: -239.327923 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -66.509 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: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -778.697147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.697147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.697147 (E_RNA) where: Base-Base interactions energy: -531.819 where: short stacking energy: -225.065 Base-Backbone interact. energy: -2.382 local terms energy: -244.496064 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -685.056455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.056455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.056455 (E_RNA) where: Base-Base interactions energy: -451.796 where: short stacking energy: -204.603 Base-Backbone interact. energy: -0.447 local terms energy: -232.813941 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -60.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -587.826124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.826124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826124 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.314 local terms energy: -211.440963 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -545.687014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.687014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.687014 (E_RNA) where: Base-Base interactions energy: -372.163 where: short stacking energy: -161.857 Base-Backbone interact. energy: 0.627 local terms energy: -174.151250 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -536.610717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.610717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.610717 (E_RNA) where: Base-Base interactions energy: -334.370 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.137 local terms energy: -202.103698 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -35.699 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: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -346.500511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.500511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.500511 (E_RNA) where: Base-Base interactions energy: -192.739 where: short stacking energy: -93.669 Base-Backbone interact. energy: -1.049 local terms energy: -152.712944 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -5.031 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -365.299408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.299408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.299408 (E_RNA) where: Base-Base interactions energy: -209.483 where: short stacking energy: -87.000 Base-Backbone interact. energy: -1.179 local terms energy: -154.637905 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -11.780 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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -215.310942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.310942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.310942 (E_RNA) where: Base-Base interactions energy: -76.657 where: short stacking energy: -70.747 Base-Backbone interact. energy: -0.702 local terms energy: -137.951702 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -852.995813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.995813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.995813 (E_RNA) where: Base-Base interactions energy: -581.788 where: short stacking energy: -256.364 Base-Backbone interact. energy: -2.625 local terms energy: -268.582322 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -80.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -780.151978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.151978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.151978 (E_RNA) where: Base-Base interactions energy: -556.136 where: short stacking energy: -221.849 Base-Backbone interact. energy: 3.304 local terms energy: -227.319679 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -784.548078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.548078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.548078 (E_RNA) where: Base-Base interactions energy: -525.990 where: short stacking energy: -224.175 Base-Backbone interact. energy: 0.286 local terms energy: -258.844577 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -74.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -673.763905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.763905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.763905 (E_RNA) where: Base-Base interactions energy: -448.848 where: short stacking energy: -212.187 Base-Backbone interact. energy: 1.719 local terms energy: -226.634205 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -28.965 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: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -613.698489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.698489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.698489 (E_RNA) where: Base-Base interactions energy: -413.408 where: short stacking energy: -169.329 Base-Backbone interact. energy: -1.700 local terms energy: -198.590492 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -593.686892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686892 (E_RNA) where: Base-Base interactions energy: -389.877 where: short stacking energy: -176.267 Base-Backbone interact. energy: -1.001 local terms energy: -202.807969 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -501.838171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.838171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.838171 (E_RNA) where: Base-Base interactions energy: -322.327 where: short stacking energy: -144.121 Base-Backbone interact. energy: -1.007 local terms energy: -178.503934 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -396.148302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.148302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.148302 (E_RNA) where: Base-Base interactions energy: -220.366 where: short stacking energy: -128.739 Base-Backbone interact. energy: -1.794 local terms energy: -173.988880 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -282.143897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.143897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.143897 (E_RNA) where: Base-Base interactions energy: -139.473 where: short stacking energy: -85.432 Base-Backbone interact. energy: -1.412 local terms energy: -141.259078 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -215.069087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.069087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.069087 (E_RNA) where: Base-Base interactions energy: -78.942 where: short stacking energy: -77.096 Base-Backbone interact. energy: -0.415 local terms energy: -135.712777 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -863.336729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.336729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.336729 (E_RNA) where: Base-Base interactions energy: -596.220 where: short stacking energy: -259.600 Base-Backbone interact. energy: 0.936 local terms energy: -268.052397 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -75.512 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: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -786.400607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.400607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.400607 (E_RNA) where: Base-Base interactions energy: -541.184 where: short stacking energy: -226.035 Base-Backbone interact. energy: -2.178 local terms energy: -243.038658 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -70.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -771.901678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.901678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.901678 (E_RNA) where: Base-Base interactions energy: -521.395 where: short stacking energy: -229.078 Base-Backbone interact. energy: 0.205 local terms energy: -250.711930 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -69.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -678.280639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.280639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.280639 (E_RNA) where: Base-Base interactions energy: -441.229 where: short stacking energy: -199.851 Base-Backbone interact. energy: -0.882 local terms energy: -236.169467 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -62.386 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -634.164240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.164240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.164240 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -181.192 Base-Backbone interact. energy: -2.473 local terms energy: -212.477082 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -544.700370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.700370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.700370 (E_RNA) where: Base-Base interactions energy: -351.558 where: short stacking energy: -153.290 Base-Backbone interact. energy: -1.643 local terms energy: -191.500094 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -527.361982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.361982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.361982 (E_RNA) where: Base-Base interactions energy: -340.987 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.413 local terms energy: -185.962260 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -31.226 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: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -464.892784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.892784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.892784 (E_RNA) where: Base-Base interactions energy: -289.697 where: short stacking energy: -131.024 Base-Backbone interact. energy: 3.081 local terms energy: -178.276592 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -258.226897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.226897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.226897 (E_RNA) where: Base-Base interactions energy: -125.219 where: short stacking energy: -93.320 Base-Backbone interact. energy: -1.645 local terms energy: -131.362745 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -205.039448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.039448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.039448 (E_RNA) where: Base-Base interactions energy: -66.534 where: short stacking energy: -60.113 Base-Backbone interact. energy: 0.472 local terms energy: -138.976681 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -24.318 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: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -864.910307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.910307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.910307 (E_RNA) where: Base-Base interactions energy: -598.854 where: short stacking energy: -268.825 Base-Backbone interact. energy: -1.280 local terms energy: -264.775771 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -42.120 tors. eta vs tors. theta energy: -75.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -792.482054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.482054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.482054 (E_RNA) where: Base-Base interactions energy: -545.169 where: short stacking energy: -234.048 Base-Backbone interact. energy: -2.460 local terms energy: -244.853431 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -774.599585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.599585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.599585 (E_RNA) where: Base-Base interactions energy: -522.396 where: short stacking energy: -228.630 Base-Backbone interact. energy: 0.928 local terms energy: -253.131287 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -57.983 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -67.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -680.646104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.646104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.646104 (E_RNA) where: Base-Base interactions energy: -457.552 where: short stacking energy: -195.523 Base-Backbone interact. energy: 0.499 local terms energy: -223.593034 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -52.876 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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -652.276154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.276154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.276154 (E_RNA) where: Base-Base interactions energy: -416.777 where: short stacking energy: -196.219 Base-Backbone interact. energy: -1.609 local terms energy: -233.889628 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -54.928 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: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -561.422816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.422816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.422816 (E_RNA) where: Base-Base interactions energy: -350.983 where: short stacking energy: -169.640 Base-Backbone interact. energy: 0.209 local terms energy: -210.648332 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -562.142233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.142233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.142233 (E_RNA) where: Base-Base interactions energy: -372.681 where: short stacking energy: -175.076 Base-Backbone interact. energy: 0.554 local terms energy: -190.015222 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -35.949 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -452.206200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.206200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.206200 (E_RNA) where: Base-Base interactions energy: -268.102 where: short stacking energy: -116.632 Base-Backbone interact. energy: -2.018 local terms energy: -182.085824 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -14.681 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: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -235.135490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.135490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.135490 (E_RNA) where: Base-Base interactions energy: -96.966 where: short stacking energy: -78.217 Base-Backbone interact. energy: -0.785 local terms energy: -137.384940 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: 2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -218.334712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.334712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.334712 (E_RNA) where: Base-Base interactions energy: -86.501 where: short stacking energy: -81.508 Base-Backbone interact. energy: -1.147 local terms energy: -130.687105 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -856.186093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.186093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.186093 (E_RNA) where: Base-Base interactions energy: -585.456 where: short stacking energy: -261.749 Base-Backbone interact. energy: -0.639 local terms energy: -270.091948 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -78.851 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: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -763.704923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.704923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.704923 (E_RNA) where: Base-Base interactions energy: -539.020 where: short stacking energy: -226.081 Base-Backbone interact. energy: 0.846 local terms energy: -225.531689 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -795.498271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.498271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.498271 (E_RNA) where: Base-Base interactions energy: -540.980 where: short stacking energy: -230.971 Base-Backbone interact. energy: -0.781 local terms energy: -253.736488 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -74.211 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -703.843785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.843785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.843785 (E_RNA) where: Base-Base interactions energy: -459.530 where: short stacking energy: -204.449 Base-Backbone interact. energy: -0.660 local terms energy: -243.653971 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -63.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -635.400159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.400159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.400159 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -178.236 Base-Backbone interact. energy: 0.573 local terms energy: -205.521780 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -587.439073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.439073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.439073 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -164.115 Base-Backbone interact. energy: -1.620 local terms energy: -198.908784 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -540.649929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.649929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.649929 (E_RNA) where: Base-Base interactions energy: -363.726 where: short stacking energy: -143.966 Base-Backbone interact. energy: -1.835 local terms energy: -175.088558 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -446.687902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.687902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.687902 (E_RNA) where: Base-Base interactions energy: -272.129 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.995 local terms energy: -173.563222 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -30.070 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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -303.188169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.188169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.188169 (E_RNA) where: Base-Base interactions energy: -177.033 where: short stacking energy: -109.470 Base-Backbone interact. energy: -0.784 local terms energy: -125.370307 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -203.710318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.710318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.710318 (E_RNA) where: Base-Base interactions energy: -74.533 where: short stacking energy: -68.382 Base-Backbone interact. energy: -0.754 local terms energy: -128.422907 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: 14.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -860.832399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.832399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.832399 (E_RNA) where: Base-Base interactions energy: -594.493 where: short stacking energy: -256.029 Base-Backbone interact. energy: -0.760 local terms energy: -265.579218 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -74.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -792.662540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.662540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.662540 (E_RNA) where: Base-Base interactions energy: -553.488 where: short stacking energy: -231.320 Base-Backbone interact. energy: -1.753 local terms energy: -237.422023 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -763.541067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.541067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.541067 (E_RNA) where: Base-Base interactions energy: -515.282 where: short stacking energy: -213.736 Base-Backbone interact. energy: -2.027 local terms energy: -246.232629 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -61.753 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: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -694.905554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.905554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.905554 (E_RNA) where: Base-Base interactions energy: -474.927 where: short stacking energy: -209.835 Base-Backbone interact. energy: -1.893 local terms energy: -218.085115 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -641.862573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.862573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.862573 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -186.082 Base-Backbone interact. energy: -0.695 local terms energy: -217.332651 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -579.537130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.537130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.537130 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -160.347 Base-Backbone interact. energy: -1.003 local terms energy: -200.916753 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -519.585813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.585813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.585813 (E_RNA) where: Base-Base interactions energy: -350.448 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.717 local terms energy: -168.420857 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -30.524 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: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -444.696016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.696016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.696016 (E_RNA) where: Base-Base interactions energy: -262.874 where: short stacking energy: -126.700 Base-Backbone interact. energy: 1.493 local terms energy: -183.314230 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -319.552690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.552690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.552690 (E_RNA) where: Base-Base interactions energy: -167.333 where: short stacking energy: -79.205 Base-Backbone interact. energy: -1.176 local terms energy: -151.043812 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -208.379380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.379380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.379380 (E_RNA) where: Base-Base interactions energy: -73.170 where: short stacking energy: -59.697 Base-Backbone interact. energy: -1.560 local terms energy: -133.649317 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -866.436622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.436622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.436622 (E_RNA) where: Base-Base interactions energy: -588.108 where: short stacking energy: -245.424 Base-Backbone interact. energy: -2.284 local terms energy: -276.044771 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -77.431 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: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -809.106865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.106865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.106865 (E_RNA) where: Base-Base interactions energy: -553.789 where: short stacking energy: -241.912 Base-Backbone interact. energy: -0.526 local terms energy: -254.791673 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -66.694 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: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -764.906944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.906944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.906944 (E_RNA) where: Base-Base interactions energy: -525.027 where: short stacking energy: -224.089 Base-Backbone interact. energy: 0.019 local terms energy: -239.898908 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -60.068 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: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -696.923555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.923555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.923555 (E_RNA) where: Base-Base interactions energy: -470.162 where: short stacking energy: -193.378 Base-Backbone interact. energy: -0.935 local terms energy: -225.826977 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -51.647 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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -603.149199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.149199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.149199 (E_RNA) where: Base-Base interactions energy: -387.082 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.395 local terms energy: -215.671395 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -607.897906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.897906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.897906 (E_RNA) where: Base-Base interactions energy: -406.361 where: short stacking energy: -188.806 Base-Backbone interact. energy: 2.537 local terms energy: -204.073512 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -50.444 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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -500.046092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.046092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.046092 (E_RNA) where: Base-Base interactions energy: -316.316 where: short stacking energy: -124.167 Base-Backbone interact. energy: -0.169 local terms energy: -183.561140 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -41.591 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -426.505869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.505869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.505869 (E_RNA) where: Base-Base interactions energy: -259.551 where: short stacking energy: -119.916 Base-Backbone interact. energy: -0.307 local terms energy: -166.648165 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -326.954276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.954276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.954276 (E_RNA) where: Base-Base interactions energy: -179.696 where: short stacking energy: -89.117 Base-Backbone interact. energy: 0.112 local terms energy: -147.371090 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -13.633 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: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -269.341133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.341133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.341133 (E_RNA) where: Base-Base interactions energy: -125.772 where: short stacking energy: -77.664 Base-Backbone interact. energy: -0.910 local terms energy: -142.659649 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -848.323883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.323883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.323883 (E_RNA) where: Base-Base interactions energy: -576.757 where: short stacking energy: -249.306 Base-Backbone interact. energy: -1.875 local terms energy: -269.691249 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -79.363 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: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -821.444056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.444056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.444056 (E_RNA) where: Base-Base interactions energy: -572.178 where: short stacking energy: -239.284 Base-Backbone interact. energy: -0.479 local terms energy: -248.786422 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -70.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -761.807196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.807196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.807196 (E_RNA) where: Base-Base interactions energy: -527.414 where: short stacking energy: -218.089 Base-Backbone interact. energy: 0.403 local terms energy: -234.795970 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -60.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -676.047343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.047343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.047343 (E_RNA) where: Base-Base interactions energy: -455.714 where: short stacking energy: -210.357 Base-Backbone interact. energy: -1.195 local terms energy: -219.137725 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -62.781 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -606.899369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.899369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.899369 (E_RNA) where: Base-Base interactions energy: -412.049 where: short stacking energy: -190.412 Base-Backbone interact. energy: 1.950 local terms energy: -196.800320 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -577.787818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.787818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.787818 (E_RNA) where: Base-Base interactions energy: -395.381 where: short stacking energy: -176.878 Base-Backbone interact. energy: -0.581 local terms energy: -181.826159 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -37.061 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: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -529.773588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.773588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.773588 (E_RNA) where: Base-Base interactions energy: -347.109 where: short stacking energy: -148.508 Base-Backbone interact. energy: 0.158 local terms energy: -182.822545 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -33.137 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: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -457.905330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.905330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.905330 (E_RNA) where: Base-Base interactions energy: -276.780 where: short stacking energy: -121.240 Base-Backbone interact. energy: -0.681 local terms energy: -180.444161 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -371.636673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.636673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.636673 (E_RNA) where: Base-Base interactions energy: -211.426 where: short stacking energy: -109.479 Base-Backbone interact. energy: 0.726 local terms energy: -160.935987 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -202.869354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.869354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.869354 (E_RNA) where: Base-Base interactions energy: -79.269 where: short stacking energy: -70.095 Base-Backbone interact. energy: -2.176 local terms energy: -121.424339 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: 2.550 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: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -855.465261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.465261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.465261 (E_RNA) where: Base-Base interactions energy: -594.856 where: short stacking energy: -254.958 Base-Backbone interact. energy: -0.841 local terms energy: -259.768382 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -72.169 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: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -808.406739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.406739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.406739 (E_RNA) where: Base-Base interactions energy: -537.604 where: short stacking energy: -231.088 Base-Backbone interact. energy: 0.993 local terms energy: -271.796267 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -75.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -760.398355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.398355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.398355 (E_RNA) where: Base-Base interactions energy: -540.077 where: short stacking energy: -216.697 Base-Backbone interact. energy: -0.763 local terms energy: -219.559191 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -695.355541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.355541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.355541 (E_RNA) where: Base-Base interactions energy: -462.978 where: short stacking energy: -212.812 Base-Backbone interact. energy: -0.333 local terms energy: -232.044544 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -621.042835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.042835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.042835 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -179.927 Base-Backbone interact. energy: -0.174 local terms energy: -208.333629 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -627.921034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.921034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.921034 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -187.169 Base-Backbone interact. energy: 1.373 local terms energy: -209.570065 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -50.213 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: 104 Temperature: 1.200000 Total energy: -560.146425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.146425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.146425 (E_RNA) where: Base-Base interactions energy: -362.524 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.737 local terms energy: -196.884948 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -43.770 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: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -466.603560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.603560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.603560 (E_RNA) where: Base-Base interactions energy: -289.847 where: short stacking energy: -123.750 Base-Backbone interact. energy: -1.536 local terms energy: -175.220437 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -361.798467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.798467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.798467 (E_RNA) where: Base-Base interactions energy: -211.591 where: short stacking energy: -104.790 Base-Backbone interact. energy: -1.080 local terms energy: -149.127153 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -228.628118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.628118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.628118 (E_RNA) where: Base-Base interactions energy: -83.494 where: short stacking energy: -79.655 Base-Backbone interact. energy: -0.753 local terms energy: -144.380351 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -862.807666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.807666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.807666 (E_RNA) where: Base-Base interactions energy: -590.035 where: short stacking energy: -253.659 Base-Backbone interact. energy: -0.253 local terms energy: -272.520137 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -71.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -762.389215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.389215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.389215 (E_RNA) where: Base-Base interactions energy: -522.391 where: short stacking energy: -211.036 Base-Backbone interact. energy: -1.369 local terms energy: -238.629533 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -798.904939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.904939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.904939 (E_RNA) where: Base-Base interactions energy: -550.887 where: short stacking energy: -239.960 Base-Backbone interact. energy: -0.198 local terms energy: -247.819641 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -75.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -691.744469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.744469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.744469 (E_RNA) where: Base-Base interactions energy: -464.146 where: short stacking energy: -207.423 Base-Backbone interact. energy: -0.620 local terms energy: -226.978474 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -632.307694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.307694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.307694 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -203.218 Base-Backbone interact. energy: -0.904 local terms energy: -214.528432 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -54.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -592.497523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.497523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.497523 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.451 local terms energy: -193.457515 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -589.415308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.415308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415308 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -153.331 Base-Backbone interact. energy: 2.091 local terms energy: -206.508717 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -475.791754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.791754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791754 (E_RNA) where: Base-Base interactions energy: -305.292 where: short stacking energy: -140.543 Base-Backbone interact. energy: 0.528 local terms energy: -171.028468 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -353.402305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.402305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.402305 (E_RNA) where: Base-Base interactions energy: -206.206 where: short stacking energy: -104.708 Base-Backbone interact. energy: 0.406 local terms energy: -147.602574 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -208.137651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.137651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.137651 (E_RNA) where: Base-Base interactions energy: -92.059 where: short stacking energy: -56.852 Base-Backbone interact. energy: 1.097 local terms energy: -117.175284 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: 10.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -849.391959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.391959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.391959 (E_RNA) where: Base-Base interactions energy: -592.557 where: short stacking energy: -250.096 Base-Backbone interact. energy: -1.293 local terms energy: -255.541302 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -73.528 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: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -741.714504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.714504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.714504 (E_RNA) where: Base-Base interactions energy: -506.450 where: short stacking energy: -212.777 Base-Backbone interact. energy: -0.979 local terms energy: -234.285172 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -793.292337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.292337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.292337 (E_RNA) where: Base-Base interactions energy: -551.756 where: short stacking energy: -232.160 Base-Backbone interact. energy: -0.713 local terms energy: -240.823130 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -69.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -670.352287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.352287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.352287 (E_RNA) where: Base-Base interactions energy: -455.715 where: short stacking energy: -182.306 Base-Backbone interact. energy: 0.959 local terms energy: -215.596375 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -52.235 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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -642.069496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.069496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.069496 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -173.696 Base-Backbone interact. energy: -1.328 local terms energy: -221.288809 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -589.706718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.706718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706718 (E_RNA) where: Base-Base interactions energy: -396.495 where: short stacking energy: -161.143 Base-Backbone interact. energy: -1.793 local terms energy: -191.418115 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -36.960 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: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -585.625194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.625194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625194 (E_RNA) where: Base-Base interactions energy: -384.375 where: short stacking energy: -175.016 Base-Backbone interact. energy: -0.544 local terms energy: -200.705804 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -475.602991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.602991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.602991 (E_RNA) where: Base-Base interactions energy: -307.317 where: short stacking energy: -132.936 Base-Backbone interact. energy: 0.755 local terms energy: -169.040970 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -352.870157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.870157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.870157 (E_RNA) where: Base-Base interactions energy: -205.577 where: short stacking energy: -108.690 Base-Backbone interact. energy: -1.373 local terms energy: -145.920019 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -221.683108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.683108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.683108 (E_RNA) where: Base-Base interactions energy: -91.317 where: short stacking energy: -56.550 Base-Backbone interact. energy: -0.497 local terms energy: -129.868876 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: 12.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -846.570192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.570192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.570192 (E_RNA) where: Base-Base interactions energy: -570.826 where: short stacking energy: -267.082 Base-Backbone interact. energy: -0.248 local terms energy: -275.496865 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -81.141 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: 107 Temperature: 0.950000 Total energy: -828.270729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.270729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.270729 (E_RNA) where: Base-Base interactions energy: -560.215 where: short stacking energy: -241.288 Base-Backbone interact. energy: -0.860 local terms energy: -267.195833 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -75.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -731.139247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.139247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.139247 (E_RNA) where: Base-Base interactions energy: -508.872 where: short stacking energy: -236.003 Base-Backbone interact. energy: 0.775 local terms energy: -223.042015 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -64.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -702.006141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.006141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.006141 (E_RNA) where: Base-Base interactions energy: -467.754 where: short stacking energy: -201.053 Base-Backbone interact. energy: -0.937 local terms energy: -233.315938 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -56.892 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: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -627.246216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.246216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.246216 (E_RNA) where: Base-Base interactions energy: -417.787 where: short stacking energy: -181.429 Base-Backbone interact. energy: -0.424 local terms energy: -209.035815 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -44.859 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: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -580.830164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.830164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.830164 (E_RNA) where: Base-Base interactions energy: -391.424 where: short stacking energy: -189.247 Base-Backbone interact. energy: 2.094 local terms energy: -191.500147 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -581.755168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.755168 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -158.579 Base-Backbone interact. energy: -4.720 local terms energy: -192.293483 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -500.747775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.747775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.747775 (E_RNA) where: Base-Base interactions energy: -325.468 where: short stacking energy: -134.842 Base-Backbone interact. energy: -0.810 local terms energy: -174.469224 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -373.470141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.470141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.470141 (E_RNA) where: Base-Base interactions energy: -221.575 where: short stacking energy: -111.978 Base-Backbone interact. energy: -1.505 local terms energy: -150.390553 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -205.749301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.749301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.749301 (E_RNA) where: Base-Base interactions energy: -72.090 where: short stacking energy: -62.754 Base-Backbone interact. energy: -0.066 local terms energy: -133.593579 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: 6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -843.675032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.675032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.675032 (E_RNA) where: Base-Base interactions energy: -588.777 where: short stacking energy: -255.317 Base-Backbone interact. energy: -0.201 local terms energy: -254.697747 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -76.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -822.961622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.961622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.961622 (E_RNA) where: Base-Base interactions energy: -572.581 where: short stacking energy: -243.834 Base-Backbone interact. energy: -0.223 local terms energy: -250.157781 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -74.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -752.441484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.441484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.441484 (E_RNA) where: Base-Base interactions energy: -523.759 where: short stacking energy: -227.718 Base-Backbone interact. energy: 1.322 local terms energy: -230.004695 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -676.815510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.815510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.815510 (E_RNA) where: Base-Base interactions energy: -453.172 where: short stacking energy: -185.754 Base-Backbone interact. energy: -1.217 local terms energy: -222.425913 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -626.622169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.622169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.622169 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -172.220 Base-Backbone interact. energy: 1.146 local terms energy: -204.888831 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -590.143843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.143843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143843 (E_RNA) where: Base-Base interactions energy: -388.923 where: short stacking energy: -171.727 Base-Backbone interact. energy: -1.291 local terms energy: -199.929634 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -44.602 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: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -619.626242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.626242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.626242 (E_RNA) where: Base-Base interactions energy: -425.656 where: short stacking energy: -171.020 Base-Backbone interact. energy: 2.155 local terms energy: -196.124997 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -44.669 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: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -483.556834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.556834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.556834 (E_RNA) where: Base-Base interactions energy: -303.260 where: short stacking energy: -134.783 Base-Backbone interact. energy: -0.549 local terms energy: -179.747711 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -27.996 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: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -355.000543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.000543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.000543 (E_RNA) where: Base-Base interactions energy: -216.294 where: short stacking energy: -112.694 Base-Backbone interact. energy: -0.919 local terms energy: -137.787620 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -13.393 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -224.380415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.380415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.380415 (E_RNA) where: Base-Base interactions energy: -94.863 where: short stacking energy: -63.400 Base-Backbone interact. energy: 0.011 local terms energy: -129.528343 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -834.782080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.782080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.782080 (E_RNA) where: Base-Base interactions energy: -576.406 where: short stacking energy: -236.639 Base-Backbone interact. energy: -1.371 local terms energy: -257.005918 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -68.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -809.571678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.571678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.571678 (E_RNA) where: Base-Base interactions energy: -559.453 where: short stacking energy: -243.601 Base-Backbone interact. energy: -0.327 local terms energy: -249.791299 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -74.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -776.783591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.783591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.783591 (E_RNA) where: Base-Base interactions energy: -527.026 where: short stacking energy: -217.411 Base-Backbone interact. energy: -0.528 local terms energy: -249.230336 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -696.540151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.540151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.540151 (E_RNA) where: Base-Base interactions energy: -473.832 where: short stacking energy: -219.412 Base-Backbone interact. energy: -0.229 local terms energy: -222.479784 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -647.358890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.358890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.358890 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -186.703 Base-Backbone interact. energy: -0.065 local terms energy: -234.906766 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -54.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -577.084356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.084356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.084356 (E_RNA) where: Base-Base interactions energy: -379.162 where: short stacking energy: -168.406 Base-Backbone interact. energy: 0.749 local terms energy: -198.671033 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -569.879773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.879773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.879773 (E_RNA) where: Base-Base interactions energy: -365.223 where: short stacking energy: -168.085 Base-Backbone interact. energy: -1.502 local terms energy: -203.155277 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -47.387 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: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -449.163479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.163479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.163479 (E_RNA) where: Base-Base interactions energy: -284.672 where: short stacking energy: -126.115 Base-Backbone interact. energy: 0.442 local terms energy: -164.933198 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -335.599980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.599980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.599980 (E_RNA) where: Base-Base interactions energy: -191.421 where: short stacking energy: -92.060 Base-Backbone interact. energy: -0.654 local terms energy: -143.525288 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -254.097338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.097338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.097338 (E_RNA) where: Base-Base interactions energy: -98.033 where: short stacking energy: -79.316 Base-Backbone interact. energy: -0.722 local terms energy: -155.341962 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -822.726954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.726954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.726954 (E_RNA) where: Base-Base interactions energy: -571.880 where: short stacking energy: -248.194 Base-Backbone interact. energy: -1.150 local terms energy: -249.697573 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -74.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -805.810070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.810070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.810070 (E_RNA) where: Base-Base interactions energy: -557.439 where: short stacking energy: -233.896 Base-Backbone interact. energy: -0.647 local terms energy: -247.723816 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -65.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -763.089984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.089984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.089984 (E_RNA) where: Base-Base interactions energy: -539.885 where: short stacking energy: -211.087 Base-Backbone interact. energy: -0.385 local terms energy: -222.820060 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -53.538 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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -694.403756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.403756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.403756 (E_RNA) where: Base-Base interactions energy: -468.696 where: short stacking energy: -206.189 Base-Backbone interact. energy: -2.096 local terms energy: -223.611111 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -647.044443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.044443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.044443 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -186.345 Base-Backbone interact. energy: -1.505 local terms energy: -216.340205 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -588.684671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.684671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.684671 (E_RNA) where: Base-Base interactions energy: -400.615 where: short stacking energy: -156.599 Base-Backbone interact. energy: -2.807 local terms energy: -185.263060 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -39.137 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -597.753341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.753341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.753341 (E_RNA) where: Base-Base interactions energy: -392.051 where: short stacking energy: -172.353 Base-Backbone interact. energy: 0.082 local terms energy: -205.784839 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -46.340 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: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -435.294460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.294460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.294460 (E_RNA) where: Base-Base interactions energy: -275.880 where: short stacking energy: -124.007 Base-Backbone interact. energy: -0.090 local terms energy: -159.324146 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -404.298034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.298034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.298034 (E_RNA) where: Base-Base interactions energy: -243.421 where: short stacking energy: -103.320 Base-Backbone interact. energy: -1.452 local terms energy: -159.424394 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -14.306 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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -224.164708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.164708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.164708 (E_RNA) where: Base-Base interactions energy: -67.690 where: short stacking energy: -66.224 Base-Backbone interact. energy: -1.507 local terms energy: -154.967632 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -5.396 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: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -856.717496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.717496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.717496 (E_RNA) where: Base-Base interactions energy: -596.916 where: short stacking energy: -263.110 Base-Backbone interact. energy: -1.046 local terms energy: -258.755657 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -78.306 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -802.312318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.312318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.312318 (E_RNA) where: Base-Base interactions energy: -549.558 where: short stacking energy: -235.909 Base-Backbone interact. energy: -1.713 local terms energy: -251.041437 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -67.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -753.803208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.803208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.803208 (E_RNA) where: Base-Base interactions energy: -520.013 where: short stacking energy: -236.382 Base-Backbone interact. energy: -0.762 local terms energy: -233.028505 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -679.512042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.512042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.512042 (E_RNA) where: Base-Base interactions energy: -452.901 where: short stacking energy: -205.316 Base-Backbone interact. energy: 2.751 local terms energy: -229.361787 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -54.626 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: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -618.209575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.209575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.209575 (E_RNA) where: Base-Base interactions energy: -396.013 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.751 local terms energy: -221.445150 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -52.600 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: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -599.218976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218976 (E_RNA) where: Base-Base interactions energy: -384.153 where: short stacking energy: -180.206 Base-Backbone interact. energy: -0.889 local terms energy: -214.176492 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -542.028298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.028298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.028298 (E_RNA) where: Base-Base interactions energy: -361.921 where: short stacking energy: -161.006 Base-Backbone interact. energy: 1.859 local terms energy: -181.966563 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -423.384999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.384999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.384999 (E_RNA) where: Base-Base interactions energy: -262.957 where: short stacking energy: -119.672 Base-Backbone interact. energy: -0.481 local terms energy: -159.947651 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -417.820679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.820679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.820679 (E_RNA) where: Base-Base interactions energy: -261.408 where: short stacking energy: -129.831 Base-Backbone interact. energy: -1.127 local terms energy: -155.285779 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -26.518 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: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -201.954360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.954360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.954360 (E_RNA) where: Base-Base interactions energy: -89.421 where: short stacking energy: -58.113 Base-Backbone interact. energy: -0.143 local terms energy: -112.389955 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: 10.164 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: 112 Temperature: 0.900000 Total energy: -842.883072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.883072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.883072 (E_RNA) where: Base-Base interactions energy: -579.649 where: short stacking energy: -243.608 Base-Backbone interact. energy: -1.003 local terms energy: -262.231117 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -75.481 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -826.745010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.745010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.745010 (E_RNA) where: Base-Base interactions energy: -564.020 where: short stacking energy: -244.052 Base-Backbone interact. energy: -0.427 local terms energy: -262.298191 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -73.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -757.454672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.454672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.454672 (E_RNA) where: Base-Base interactions energy: -525.610 where: short stacking energy: -221.269 Base-Backbone interact. energy: -0.241 local terms energy: -231.603568 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -60.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -664.366836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.366836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.366836 (E_RNA) where: Base-Base interactions energy: -432.750 where: short stacking energy: -190.844 Base-Backbone interact. energy: -2.309 local terms energy: -229.307982 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -32.793 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: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -641.991949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.991949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.991949 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -188.979 Base-Backbone interact. energy: -0.733 local terms energy: -212.534617 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -578.250450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.250450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.250450 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -169.754 Base-Backbone interact. energy: -2.198 local terms energy: -195.093988 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -39.760 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: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -540.673230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.673230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.673230 (E_RNA) where: Base-Base interactions energy: -333.426 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.610 local terms energy: -206.636839 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -461.608565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.608565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.608565 (E_RNA) where: Base-Base interactions energy: -282.285 where: short stacking energy: -129.292 Base-Backbone interact. energy: -1.112 local terms energy: -178.211806 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -24.596 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: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -384.436566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.436566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.436566 (E_RNA) where: Base-Base interactions energy: -238.300 where: short stacking energy: -92.775 Base-Backbone interact. energy: -1.862 local terms energy: -144.275019 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -22.570 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: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -276.986439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.986439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.986439 (E_RNA) where: Base-Base interactions energy: -133.085 where: short stacking energy: -76.569 Base-Backbone interact. energy: -0.597 local terms energy: -143.304743 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -2.681 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: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -841.532763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.532763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.532763 (E_RNA) where: Base-Base interactions energy: -582.027 where: short stacking energy: -244.746 Base-Backbone interact. energy: 1.138 local terms energy: -260.643684 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -72.099 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -834.376805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.376805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.376805 (E_RNA) where: Base-Base interactions energy: -583.972 where: short stacking energy: -250.435 Base-Backbone interact. energy: -0.685 local terms energy: -249.720152 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -70.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -749.729285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.729285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.729285 (E_RNA) where: Base-Base interactions energy: -494.173 where: short stacking energy: -225.217 Base-Backbone interact. energy: -0.751 local terms energy: -254.804790 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -66.203 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: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -693.944662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.944662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.944662 (E_RNA) where: Base-Base interactions energy: -472.586 where: short stacking energy: -191.656 Base-Backbone interact. energy: 0.333 local terms energy: -221.691775 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -54.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -675.341851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.341851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.341851 (E_RNA) where: Base-Base interactions energy: -448.924 where: short stacking energy: -202.884 Base-Backbone interact. energy: -1.595 local terms energy: -224.823403 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -56.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -600.029147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.029147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.029147 (E_RNA) where: Base-Base interactions energy: -395.815 where: short stacking energy: -180.257 Base-Backbone interact. energy: -2.083 local terms energy: -202.131289 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -51.105 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: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -468.808528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.808528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.808528 (E_RNA) where: Base-Base interactions energy: -292.724 where: short stacking energy: -139.501 Base-Backbone interact. energy: 0.514 local terms energy: -176.598921 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -439.047129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.047129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.047129 (E_RNA) where: Base-Base interactions energy: -282.669 where: short stacking energy: -132.162 Base-Backbone interact. energy: -0.721 local terms energy: -155.656489 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -350.059281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.059281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.059281 (E_RNA) where: Base-Base interactions energy: -203.380 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.491 local terms energy: -146.188892 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -302.764964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.764964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.764964 (E_RNA) where: Base-Base interactions energy: -168.239 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.043 local terms energy: -134.483162 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -9.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -836.698941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.698941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.698941 (E_RNA) where: Base-Base interactions energy: -581.250 where: short stacking energy: -248.066 Base-Backbone interact. energy: -0.521 local terms energy: -254.928311 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -78.307 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -805.053622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.053622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.053622 (E_RNA) where: Base-Base interactions energy: -553.274 where: short stacking energy: -234.804 Base-Backbone interact. energy: -1.901 local terms energy: -249.879289 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -69.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -763.921048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.921048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.921048 (E_RNA) where: Base-Base interactions energy: -526.690 where: short stacking energy: -230.456 Base-Backbone interact. energy: 1.422 local terms energy: -238.652198 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -71.296 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: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -670.025384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.025384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.025384 (E_RNA) where: Base-Base interactions energy: -444.107 where: short stacking energy: -187.140 Base-Backbone interact. energy: -1.937 local terms energy: -223.981390 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -45.382 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: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -685.029845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.029845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.029845 (E_RNA) where: Base-Base interactions energy: -452.235 where: short stacking energy: -205.981 Base-Backbone interact. energy: -0.106 local terms energy: -232.689703 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -621.188353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.188353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.188353 (E_RNA) where: Base-Base interactions energy: -409.307 where: short stacking energy: -179.331 Base-Backbone interact. energy: -1.200 local terms energy: -210.681862 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -463.897117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.897117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.897117 (E_RNA) where: Base-Base interactions energy: -282.796 where: short stacking energy: -129.309 Base-Backbone interact. energy: -2.011 local terms energy: -179.089286 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -24.029 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: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -419.293469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.293469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.293469 (E_RNA) where: Base-Base interactions energy: -246.564 where: short stacking energy: -129.065 Base-Backbone interact. energy: -1.411 local terms energy: -171.319038 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -388.153124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.153124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.153124 (E_RNA) where: Base-Base interactions energy: -231.482 where: short stacking energy: -125.498 Base-Backbone interact. energy: -0.471 local terms energy: -156.199874 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -330.085230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.085230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.085230 (E_RNA) where: Base-Base interactions energy: -173.437 where: short stacking energy: -84.095 Base-Backbone interact. energy: -0.180 local terms energy: -156.467500 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -842.037657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.037657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.037657 (E_RNA) where: Base-Base interactions energy: -594.410 where: short stacking energy: -245.861 Base-Backbone interact. energy: -2.326 local terms energy: -245.302318 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -68.851 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -813.158893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.158893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.158893 (E_RNA) where: Base-Base interactions energy: -550.024 where: short stacking energy: -253.186 Base-Backbone interact. energy: -0.624 local terms energy: -262.510205 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -37.351 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: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -766.482018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.482018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.482018 (E_RNA) where: Base-Base interactions energy: -534.119 where: short stacking energy: -230.622 Base-Backbone interact. energy: -1.495 local terms energy: -230.867868 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -63.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -667.104091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.104091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.104091 (E_RNA) where: Base-Base interactions energy: -453.897 where: short stacking energy: -191.958 Base-Backbone interact. energy: -0.202 local terms energy: -213.004821 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -657.961106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.961106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.961106 (E_RNA) where: Base-Base interactions energy: -439.620 where: short stacking energy: -194.646 Base-Backbone interact. energy: 1.984 local terms energy: -220.325135 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -34.274 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -579.477574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.477574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.477574 (E_RNA) where: Base-Base interactions energy: -373.830 where: short stacking energy: -167.805 Base-Backbone interact. energy: -1.134 local terms energy: -204.513604 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -478.143824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.143824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.143824 (E_RNA) where: Base-Base interactions energy: -300.831 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.044 local terms energy: -177.269415 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -421.956910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.956910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.956910 (E_RNA) where: Base-Base interactions energy: -250.421 where: short stacking energy: -129.341 Base-Backbone interact. energy: -1.851 local terms energy: -169.684790 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -377.204780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.204780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.204780 (E_RNA) where: Base-Base interactions energy: -221.909 where: short stacking energy: -107.600 Base-Backbone interact. energy: -1.498 local terms energy: -153.797983 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -315.118412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.118412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.118412 (E_RNA) where: Base-Base interactions energy: -201.303 where: short stacking energy: -89.199 Base-Backbone interact. energy: -2.122 local terms energy: -111.693037 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -834.877051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.877051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.877051 (E_RNA) where: Base-Base interactions energy: -582.362 where: short stacking energy: -254.834 Base-Backbone interact. energy: -2.670 local terms energy: -249.845178 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -77.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -799.875959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.875959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.875959 (E_RNA) where: Base-Base interactions energy: -538.896 where: short stacking energy: -234.796 Base-Backbone interact. energy: -0.017 local terms energy: -260.963114 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -73.904 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: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -787.667785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.667785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.667785 (E_RNA) where: Base-Base interactions energy: -526.564 where: short stacking energy: -231.912 Base-Backbone interact. energy: -1.087 local terms energy: -260.016861 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -69.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -675.647515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.647515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.647515 (E_RNA) where: Base-Base interactions energy: -450.899 where: short stacking energy: -204.811 Base-Backbone interact. energy: -0.790 local terms energy: -223.958701 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -623.173643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.173643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.173643 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -177.171 Base-Backbone interact. energy: -2.895 local terms energy: -223.221371 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -49.928 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: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -615.175195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.175195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.175195 (E_RNA) where: Base-Base interactions energy: -397.053 where: short stacking energy: -192.222 Base-Backbone interact. energy: -2.044 local terms energy: -216.077894 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -523.317873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.317873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.317873 (E_RNA) where: Base-Base interactions energy: -346.203 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.662 local terms energy: -176.452903 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -33.391 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -404.338563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.338563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.338563 (E_RNA) where: Base-Base interactions energy: -243.867 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.974 local terms energy: -159.497410 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -406.619446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.619446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.619446 (E_RNA) where: Base-Base interactions energy: -224.518 where: short stacking energy: -118.311 Base-Backbone interact. energy: -0.652 local terms energy: -181.449616 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -25.114 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: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -323.769226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769226 (E_RNA) where: Base-Base interactions energy: -174.280 where: short stacking energy: -88.102 Base-Backbone interact. energy: 2.609 local terms energy: -152.098256 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -7.989 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: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -852.030461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.030461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.030461 (E_RNA) where: Base-Base interactions energy: -590.227 where: short stacking energy: -240.949 Base-Backbone interact. energy: -0.757 local terms energy: -261.046652 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -76.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -789.996206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.996206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.996206 (E_RNA) where: Base-Base interactions energy: -547.448 where: short stacking energy: -239.291 Base-Backbone interact. energy: -0.361 local terms energy: -242.186622 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -786.398391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.398391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.398391 (E_RNA) where: Base-Base interactions energy: -547.442 where: short stacking energy: -230.523 Base-Backbone interact. energy: -0.792 local terms energy: -238.165188 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -681.645702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.645702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.645702 (E_RNA) where: Base-Base interactions energy: -454.178 where: short stacking energy: -182.696 Base-Backbone interact. energy: -1.392 local terms energy: -226.076393 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -616.395915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.395915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.395915 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -186.072 Base-Backbone interact. energy: -1.618 local terms energy: -196.996051 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -44.519 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: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -630.139225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.139225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.139225 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.812 local terms energy: -211.931250 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -495.638147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.638147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.638147 (E_RNA) where: Base-Base interactions energy: -311.325 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.377 local terms energy: -183.935877 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -419.721318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.721318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.721318 (E_RNA) where: Base-Base interactions energy: -246.437 where: short stacking energy: -107.385 Base-Backbone interact. energy: 0.406 local terms energy: -173.689919 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -326.486292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.486292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.486292 (E_RNA) where: Base-Base interactions energy: -178.916 where: short stacking energy: -87.989 Base-Backbone interact. energy: 1.375 local terms energy: -148.945041 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -277.854301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.854301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.854301 (E_RNA) where: Base-Base interactions energy: -128.093 where: short stacking energy: -71.509 Base-Backbone interact. energy: 0.105 local terms energy: -149.866074 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -4.472 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: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -848.616872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.616872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.616872 (E_RNA) where: Base-Base interactions energy: -571.430 where: short stacking energy: -246.046 Base-Backbone interact. energy: -0.627 local terms energy: -276.560259 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -80.230 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -793.192164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.192164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.192164 (E_RNA) where: Base-Base interactions energy: -545.464 where: short stacking energy: -247.274 Base-Backbone interact. energy: -0.363 local terms energy: -247.364669 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -33.750 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -781.661106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.661106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.661106 (E_RNA) where: Base-Base interactions energy: -545.588 where: short stacking energy: -244.438 Base-Backbone interact. energy: -1.157 local terms energy: -234.916277 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -63.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -697.610525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.610525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.610525 (E_RNA) where: Base-Base interactions energy: -489.216 where: short stacking energy: -211.172 Base-Backbone interact. energy: 0.890 local terms energy: -209.284524 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -54.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -684.200921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.200921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.200921 (E_RNA) where: Base-Base interactions energy: -479.201 where: short stacking energy: -202.076 Base-Backbone interact. energy: 1.778 local terms energy: -206.777710 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -54.400 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: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -594.357364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357364 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -160.911 Base-Backbone interact. energy: -1.761 local terms energy: -196.843309 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -486.029471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.029471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.029471 (E_RNA) where: Base-Base interactions energy: -299.359 where: short stacking energy: -124.821 Base-Backbone interact. energy: 1.839 local terms energy: -188.509587 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -419.176305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.176305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.176305 (E_RNA) where: Base-Base interactions energy: -264.911 where: short stacking energy: -116.318 Base-Backbone interact. energy: -0.475 local terms energy: -153.790181 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -297.046527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.046527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.046527 (E_RNA) where: Base-Base interactions energy: -158.263 where: short stacking energy: -86.795 Base-Backbone interact. energy: -0.397 local terms energy: -138.386897 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -283.385093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.385093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.385093 (E_RNA) where: Base-Base interactions energy: -137.604 where: short stacking energy: -75.383 Base-Backbone interact. energy: 0.051 local terms energy: -145.832666 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: 1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -850.783542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.783542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.783542 (E_RNA) where: Base-Base interactions energy: -590.599 where: short stacking energy: -254.250 Base-Backbone interact. energy: -0.674 local terms energy: -259.510762 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -76.355 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: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -804.320417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.320417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.320417 (E_RNA) where: Base-Base interactions energy: -553.928 where: short stacking energy: -225.965 Base-Backbone interact. energy: -0.788 local terms energy: -249.603790 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -68.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -771.974034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.974034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.974034 (E_RNA) where: Base-Base interactions energy: -521.820 where: short stacking energy: -227.578 Base-Backbone interact. energy: -0.148 local terms energy: -250.006055 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -73.355 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: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -708.931164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.931164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.931164 (E_RNA) where: Base-Base interactions energy: -486.217 where: short stacking energy: -216.732 Base-Backbone interact. energy: 0.449 local terms energy: -223.163151 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -58.741 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -692.600924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.600924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.600924 (E_RNA) where: Base-Base interactions energy: -451.781 where: short stacking energy: -204.530 Base-Backbone interact. energy: -0.616 local terms energy: -240.204645 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -598.095066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.095066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.095066 (E_RNA) where: Base-Base interactions energy: -385.308 where: short stacking energy: -162.744 Base-Backbone interact. energy: -1.076 local terms energy: -211.710872 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -509.734856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.734856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.734856 (E_RNA) where: Base-Base interactions energy: -329.082 where: short stacking energy: -148.635 Base-Backbone interact. energy: 0.590 local terms energy: -181.243146 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -410.938763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.938763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.938763 (E_RNA) where: Base-Base interactions energy: -257.000 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.375 local terms energy: -153.563519 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -317.493611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.493611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.493611 (E_RNA) where: Base-Base interactions energy: -148.035 where: short stacking energy: -80.531 Base-Backbone interact. energy: -0.523 local terms energy: -168.935837 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -12.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -260.730881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.730881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.730881 (E_RNA) where: Base-Base interactions energy: -143.071 where: short stacking energy: -69.666 Base-Backbone interact. energy: 0.120 local terms energy: -117.779759 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: 15.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -857.071857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.071857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.071857 (E_RNA) where: Base-Base interactions energy: -588.123 where: short stacking energy: -253.650 Base-Backbone interact. energy: -0.509 local terms energy: -268.439965 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -76.818 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: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -792.616369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.616369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.616369 (E_RNA) where: Base-Base interactions energy: -546.660 where: short stacking energy: -244.680 Base-Backbone interact. energy: -0.721 local terms energy: -245.234939 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -776.177549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.177549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.177549 (E_RNA) where: Base-Base interactions energy: -522.151 where: short stacking energy: -246.396 Base-Backbone interact. energy: 0.387 local terms energy: -254.414012 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -72.822 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: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -715.607067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.607067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.607067 (E_RNA) where: Base-Base interactions energy: -475.505 where: short stacking energy: -202.393 Base-Backbone interact. energy: -0.133 local terms energy: -239.969386 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -62.172 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: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -665.616296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.616296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.616296 (E_RNA) where: Base-Base interactions energy: -452.590 where: short stacking energy: -194.409 Base-Backbone interact. energy: -0.196 local terms energy: -212.830714 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -617.463884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.463884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.463884 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -195.607 Base-Backbone interact. energy: -1.717 local terms energy: -204.643340 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -495.500567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.500567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.500567 (E_RNA) where: Base-Base interactions energy: -317.667 where: short stacking energy: -156.452 Base-Backbone interact. energy: 1.013 local terms energy: -178.847010 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -412.521269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.521269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.521269 (E_RNA) where: Base-Base interactions energy: -237.825 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.639 local terms energy: -174.057384 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -317.209854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.209854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.209854 (E_RNA) where: Base-Base interactions energy: -135.320 where: short stacking energy: -84.483 Base-Backbone interact. energy: -0.973 local terms energy: -180.917002 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -29.149 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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -222.940007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.940007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.940007 (E_RNA) where: Base-Base interactions energy: -73.666 where: short stacking energy: -66.221 Base-Backbone interact. energy: -1.254 local terms energy: -148.019804 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -853.685456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.685456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.685456 (E_RNA) where: Base-Base interactions energy: -587.483 where: short stacking energy: -245.268 Base-Backbone interact. energy: -0.522 local terms energy: -265.680922 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -77.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -807.349460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.349460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.349460 (E_RNA) where: Base-Base interactions energy: -549.084 where: short stacking energy: -247.498 Base-Backbone interact. energy: -0.890 local terms energy: -257.374869 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -72.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -774.575198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.575198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.575198 (E_RNA) where: Base-Base interactions energy: -522.890 where: short stacking energy: -223.253 Base-Backbone interact. energy: -1.329 local terms energy: -250.355881 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -66.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -697.055927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.055927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.055927 (E_RNA) where: Base-Base interactions energy: -483.942 where: short stacking energy: -200.710 Base-Backbone interact. energy: 1.117 local terms energy: -214.231403 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -55.246 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: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -669.436259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.436259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.436259 (E_RNA) where: Base-Base interactions energy: -450.743 where: short stacking energy: -199.779 Base-Backbone interact. energy: -1.811 local terms energy: -216.882552 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -55.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -498.696930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.696930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.696930 (E_RNA) where: Base-Base interactions energy: -315.067 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.262 local terms energy: -183.368497 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -610.437272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.437272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.437272 (E_RNA) where: Base-Base interactions energy: -411.378 where: short stacking energy: -170.056 Base-Backbone interact. energy: -1.756 local terms energy: -197.303363 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -423.970909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.970909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.970909 (E_RNA) where: Base-Base interactions energy: -259.580 where: short stacking energy: -120.745 Base-Backbone interact. energy: 0.510 local terms energy: -164.901181 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -301.725344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.725344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.725344 (E_RNA) where: Base-Base interactions energy: -165.784 where: short stacking energy: -81.956 Base-Backbone interact. energy: 0.442 local terms energy: -136.383165 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -204.486095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.486095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.486095 (E_RNA) where: Base-Base interactions energy: -74.793 where: short stacking energy: -59.526 Base-Backbone interact. energy: -2.001 local terms energy: -127.692461 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: 3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -854.075988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.075988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.075988 (E_RNA) where: Base-Base interactions energy: -573.049 where: short stacking energy: -241.458 Base-Backbone interact. energy: -0.427 local terms energy: -280.600157 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -75.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -810.875764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.875764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.875764 (E_RNA) where: Base-Base interactions energy: -537.472 where: short stacking energy: -252.259 Base-Backbone interact. energy: -0.189 local terms energy: -273.214915 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -80.624 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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -788.711290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.711290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.711290 (E_RNA) where: Base-Base interactions energy: -548.204 where: short stacking energy: -230.358 Base-Backbone interact. energy: -0.230 local terms energy: -240.276570 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -70.643 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: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -710.356029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.356029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.356029 (E_RNA) where: Base-Base interactions energy: -491.963 where: short stacking energy: -209.283 Base-Backbone interact. energy: -0.488 local terms energy: -217.905155 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -60.359 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: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -665.624855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.624855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.624855 (E_RNA) where: Base-Base interactions energy: -457.667 where: short stacking energy: -196.788 Base-Backbone interact. energy: -0.771 local terms energy: -207.186983 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -55.508 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: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -507.276253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.276253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.276253 (E_RNA) where: Base-Base interactions energy: -308.201 where: short stacking energy: -153.152 Base-Backbone interact. energy: -1.290 local terms energy: -197.785443 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -37.578 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: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -562.416516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.416516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.416516 (E_RNA) where: Base-Base interactions energy: -371.323 where: short stacking energy: -173.828 Base-Backbone interact. energy: -1.449 local terms energy: -189.644396 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -421.213279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.213279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.213279 (E_RNA) where: Base-Base interactions energy: -250.326 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.431 local terms energy: -170.456653 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -365.674693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.674693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.674693 (E_RNA) where: Base-Base interactions energy: -217.909 where: short stacking energy: -103.539 Base-Backbone interact. energy: -0.661 local terms energy: -147.104600 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -205.801465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.801465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.801465 (E_RNA) where: Base-Base interactions energy: -68.447 where: short stacking energy: -50.643 Base-Backbone interact. energy: -1.820 local terms energy: -135.534698 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: 7.322 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: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -833.740127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.740127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.740127 (E_RNA) where: Base-Base interactions energy: -574.791 where: short stacking energy: -252.286 Base-Backbone interact. energy: -1.506 local terms energy: -257.442539 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -75.921 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -815.412366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.412366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.412366 (E_RNA) where: Base-Base interactions energy: -558.405 where: short stacking energy: -235.455 Base-Backbone interact. energy: -2.054 local terms energy: -254.953464 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -789.092741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.092741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.092741 (E_RNA) where: Base-Base interactions energy: -524.238 where: short stacking energy: -231.430 Base-Backbone interact. energy: -0.604 local terms energy: -264.249948 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -75.108 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: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -730.449287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.449287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.449287 (E_RNA) where: Base-Base interactions energy: -489.987 where: short stacking energy: -216.654 Base-Backbone interact. energy: -0.895 local terms energy: -239.567548 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -72.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -689.980386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.980386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.980386 (E_RNA) where: Base-Base interactions energy: -478.424 where: short stacking energy: -212.762 Base-Backbone interact. energy: -0.727 local terms energy: -210.829435 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -61.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -592.920617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920617 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -183.783 Base-Backbone interact. energy: 0.528 local terms energy: -194.459121 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -46.629 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: 123 Temperature: 1.200000 Total energy: -499.059967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.059967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.059967 (E_RNA) where: Base-Base interactions energy: -313.221 where: short stacking energy: -142.182 Base-Backbone interact. energy: 1.687 local terms energy: -187.526497 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -38.268 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -404.539738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.539738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.539738 (E_RNA) where: Base-Base interactions energy: -253.453 where: short stacking energy: -107.162 Base-Backbone interact. energy: -1.178 local terms energy: -149.908569 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -9.651 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: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -393.188845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.188845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.188845 (E_RNA) where: Base-Base interactions energy: -234.082 where: short stacking energy: -131.397 Base-Backbone interact. energy: -0.101 local terms energy: -159.006092 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -23.000 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: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -234.898439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.898439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.898439 (E_RNA) where: Base-Base interactions energy: -108.948 where: short stacking energy: -56.430 Base-Backbone interact. energy: 0.651 local terms energy: -126.601397 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: 10.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -840.329914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.329914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.329914 (E_RNA) where: Base-Base interactions energy: -582.796 where: short stacking energy: -268.181 Base-Backbone interact. energy: 3.499 local terms energy: -261.033231 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -75.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -793.702741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.702741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.702741 (E_RNA) where: Base-Base interactions energy: -549.086 where: short stacking energy: -240.017 Base-Backbone interact. energy: -2.261 local terms energy: -242.355349 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -68.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -751.435242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.435242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.435242 (E_RNA) where: Base-Base interactions energy: -506.424 where: short stacking energy: -232.987 Base-Backbone interact. energy: -0.247 local terms energy: -244.764201 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -65.373 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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -746.943069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.943069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.943069 (E_RNA) where: Base-Base interactions energy: -514.706 where: short stacking energy: -237.533 Base-Backbone interact. energy: 3.528 local terms energy: -235.766008 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -66.653 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: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -701.327904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.327904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.327904 (E_RNA) where: Base-Base interactions energy: -469.804 where: short stacking energy: -209.038 Base-Backbone interact. energy: -0.539 local terms energy: -230.984334 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -590.155016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155016 (E_RNA) where: Base-Base interactions energy: -379.035 where: short stacking energy: -161.405 Base-Backbone interact. energy: -1.045 local terms energy: -210.074858 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -491.893508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.893508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.893508 (E_RNA) where: Base-Base interactions energy: -317.344 where: short stacking energy: -148.566 Base-Backbone interact. energy: 3.393 local terms energy: -177.943069 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -384.769873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.769873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.769873 (E_RNA) where: Base-Base interactions energy: -216.064 where: short stacking energy: -121.574 Base-Backbone interact. energy: -0.803 local terms energy: -167.902913 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -384.640084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.640084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.640084 (E_RNA) where: Base-Base interactions energy: -231.305 where: short stacking energy: -108.762 Base-Backbone interact. energy: -1.729 local terms energy: -151.606867 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -251.880563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.880563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.880563 (E_RNA) where: Base-Base interactions energy: -113.045 where: short stacking energy: -73.509 Base-Backbone interact. energy: 0.297 local terms energy: -139.132531 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: 3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -834.729551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.729551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.729551 (E_RNA) where: Base-Base interactions energy: -567.813 where: short stacking energy: -257.350 Base-Backbone interact. energy: -1.295 local terms energy: -265.621768 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -74.123 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: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -792.291199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.291199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.291199 (E_RNA) where: Base-Base interactions energy: -545.760 where: short stacking energy: -236.132 Base-Backbone interact. energy: -1.678 local terms energy: -244.853557 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -68.332 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: 125 Temperature: 1.000000 Total energy: -740.351530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.351530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.351530 (E_RNA) where: Base-Base interactions energy: -516.208 where: short stacking energy: -231.903 Base-Backbone interact. energy: 1.162 local terms energy: -225.305517 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -63.417 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -702.465960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.465960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.465960 (E_RNA) where: Base-Base interactions energy: -475.028 where: short stacking energy: -197.280 Base-Backbone interact. energy: -0.618 local terms energy: -226.820441 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -58.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -693.472284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.472284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.472284 (E_RNA) where: Base-Base interactions energy: -463.387 where: short stacking energy: -204.540 Base-Backbone interact. energy: 0.084 local terms energy: -230.169412 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -644.277998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.277998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.277998 (E_RNA) where: Base-Base interactions energy: -431.793 where: short stacking energy: -201.266 Base-Backbone interact. energy: 1.256 local terms energy: -213.741102 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -54.910 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: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -471.249720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.249720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.249720 (E_RNA) where: Base-Base interactions energy: -281.910 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.751 local terms energy: -188.588461 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -357.017873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.017873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.017873 (E_RNA) where: Base-Base interactions energy: -195.641 where: short stacking energy: -96.238 Base-Backbone interact. energy: 0.443 local terms energy: -161.819500 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -341.488817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.488817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.488817 (E_RNA) where: Base-Base interactions energy: -185.202 where: short stacking energy: -101.694 Base-Backbone interact. energy: 0.781 local terms energy: -157.067838 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -7.796 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: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -248.180800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.180800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.180800 (E_RNA) where: Base-Base interactions energy: -117.462 where: short stacking energy: -65.723 Base-Backbone interact. energy: 1.654 local terms energy: -132.372707 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: 10.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -843.284760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.284760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.284760 (E_RNA) where: Base-Base interactions energy: -577.235 where: short stacking energy: -259.209 Base-Backbone interact. energy: 0.046 local terms energy: -266.096265 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -58.250 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -73.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -784.645714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.645714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.645714 (E_RNA) where: Base-Base interactions energy: -545.251 where: short stacking energy: -231.025 Base-Backbone interact. energy: -0.714 local terms energy: -238.680612 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -66.898 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: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -723.917485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.917485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.917485 (E_RNA) where: Base-Base interactions energy: -498.827 where: short stacking energy: -206.991 Base-Backbone interact. energy: -0.702 local terms energy: -224.389082 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -58.782 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: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -730.279100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.279100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.279100 (E_RNA) where: Base-Base interactions energy: -496.854 where: short stacking energy: -227.758 Base-Backbone interact. energy: -1.051 local terms energy: -232.374758 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -64.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -674.485298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.485298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.485298 (E_RNA) where: Base-Base interactions energy: -464.602 where: short stacking energy: -207.182 Base-Backbone interact. energy: 1.291 local terms energy: -211.173547 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -53.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -604.902623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.902623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.902623 (E_RNA) where: Base-Base interactions energy: -421.645 where: short stacking energy: -179.874 Base-Backbone interact. energy: -2.516 local terms energy: -180.741351 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -416.673289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.673289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.673289 (E_RNA) where: Base-Base interactions energy: -249.158 where: short stacking energy: -137.706 Base-Backbone interact. energy: 0.814 local terms energy: -168.329330 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -25.166 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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -434.880668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.880668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.880668 (E_RNA) where: Base-Base interactions energy: -270.197 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.491 local terms energy: -164.192719 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -307.672443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.672443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.672443 (E_RNA) where: Base-Base interactions energy: -157.776 where: short stacking energy: -82.592 Base-Backbone interact. energy: -1.299 local terms energy: -148.597168 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -219.536539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.536539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.536539 (E_RNA) where: Base-Base interactions energy: -72.584 where: short stacking energy: -60.583 Base-Backbone interact. energy: -0.325 local terms energy: -146.628311 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -841.897687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.897687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.897687 (E_RNA) where: Base-Base interactions energy: -573.356 where: short stacking energy: -265.272 Base-Backbone interact. energy: -2.432 local terms energy: -266.110049 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -73.350 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -778.668725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.668725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.668725 (E_RNA) where: Base-Base interactions energy: -518.470 where: short stacking energy: -236.647 Base-Backbone interact. energy: -1.805 local terms energy: -258.394109 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -67.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -713.491720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.491720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.491720 (E_RNA) where: Base-Base interactions energy: -495.224 where: short stacking energy: -222.956 Base-Backbone interact. energy: -1.017 local terms energy: -217.250914 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -58.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -734.169536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.169536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.169536 (E_RNA) where: Base-Base interactions energy: -516.997 where: short stacking energy: -224.986 Base-Backbone interact. energy: -1.080 local terms energy: -216.092911 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -61.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -700.746470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.746470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.746470 (E_RNA) where: Base-Base interactions energy: -462.228 where: short stacking energy: -208.272 Base-Backbone interact. energy: -1.313 local terms energy: -237.205603 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -616.206241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.206241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.206241 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.229 local terms energy: -202.769335 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -382.608283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.608283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.608283 (E_RNA) where: Base-Base interactions energy: -226.737 where: short stacking energy: -114.532 Base-Backbone interact. energy: 3.328 local terms energy: -159.199011 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -10.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -451.194733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.194733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.194733 (E_RNA) where: Base-Base interactions energy: -281.165 where: short stacking energy: -137.195 Base-Backbone interact. energy: 1.748 local terms energy: -171.777800 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -31.955 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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -306.596099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.596099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.596099 (E_RNA) where: Base-Base interactions energy: -159.985 where: short stacking energy: -82.063 Base-Backbone interact. energy: 1.418 local terms energy: -148.029724 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -6.078 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: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -222.910028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.910028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.910028 (E_RNA) where: Base-Base interactions energy: -73.759 where: short stacking energy: -57.626 Base-Backbone interact. energy: -1.101 local terms energy: -148.050109 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -0.959 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: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -857.059198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.059198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.059198 (E_RNA) where: Base-Base interactions energy: -587.050 where: short stacking energy: -239.989 Base-Backbone interact. energy: -1.015 local terms energy: -268.994188 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -76.297 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: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -796.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.186213 (E_RNA) where: Base-Base interactions energy: -539.218 where: short stacking energy: -243.612 Base-Backbone interact. energy: -1.025 local terms energy: -255.943253 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -76.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -743.015423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.015423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.015423 (E_RNA) where: Base-Base interactions energy: -510.560 where: short stacking energy: -195.974 Base-Backbone interact. energy: -1.369 local terms energy: -231.086316 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -56.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -701.183691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.183691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.183691 (E_RNA) where: Base-Base interactions energy: -497.758 where: short stacking energy: -201.956 Base-Backbone interact. energy: 0.168 local terms energy: -203.593621 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -682.319937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.319937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.319937 (E_RNA) where: Base-Base interactions energy: -447.054 where: short stacking energy: -214.126 Base-Backbone interact. energy: -1.048 local terms energy: -234.217236 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -640.053898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.053898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.053898 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -183.326 Base-Backbone interact. energy: 0.615 local terms energy: -204.605099 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -416.143519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.143519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.143519 (E_RNA) where: Base-Base interactions energy: -247.728 where: short stacking energy: -127.329 Base-Backbone interact. energy: -0.082 local terms energy: -168.333221 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -443.264234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.264234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.264234 (E_RNA) where: Base-Base interactions energy: -264.508 where: short stacking energy: -141.073 Base-Backbone interact. energy: 0.805 local terms energy: -179.561515 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -33.022 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: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -295.789801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.789801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.789801 (E_RNA) where: Base-Base interactions energy: -166.095 where: short stacking energy: -76.046 Base-Backbone interact. energy: -0.570 local terms energy: -129.124643 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: 6.159 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: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -195.447289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.447289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.447289 (E_RNA) where: Base-Base interactions energy: -55.492 where: short stacking energy: -47.220 Base-Backbone interact. energy: -0.372 local terms energy: -139.583596 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: 10.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -846.284614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.284614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.284614 (E_RNA) where: Base-Base interactions energy: -573.750 where: short stacking energy: -236.130 Base-Backbone interact. energy: -0.957 local terms energy: -271.577232 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -74.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -795.156559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.156559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.156559 (E_RNA) where: Base-Base interactions energy: -534.908 where: short stacking energy: -238.259 Base-Backbone interact. energy: -1.455 local terms energy: -258.793542 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -75.150 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -757.433277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.433277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.433277 (E_RNA) where: Base-Base interactions energy: -519.855 where: short stacking energy: -217.069 Base-Backbone interact. energy: -0.267 local terms energy: -237.311552 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -709.289326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.289326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.289326 (E_RNA) where: Base-Base interactions energy: -464.277 where: short stacking energy: -215.104 Base-Backbone interact. energy: -0.343 local terms energy: -244.669409 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -674.325459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.325459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.325459 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -219.370 Base-Backbone interact. energy: -0.030 local terms energy: -228.540590 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -70.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -641.861969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.861969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.861969 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -197.117 Base-Backbone interact. energy: 0.819 local terms energy: -208.195744 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -48.338 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: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -423.569101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.569101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.569101 (E_RNA) where: Base-Base interactions energy: -234.632 where: short stacking energy: -130.290 Base-Backbone interact. energy: 0.238 local terms energy: -189.175222 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -453.697075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.697075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.697075 (E_RNA) where: Base-Base interactions energy: -291.047 where: short stacking energy: -140.334 Base-Backbone interact. energy: -1.719 local terms energy: -160.931127 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -29.363 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: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -286.818785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.818785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.818785 (E_RNA) where: Base-Base interactions energy: -148.823 where: short stacking energy: -90.826 Base-Backbone interact. energy: -1.324 local terms energy: -136.671443 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -225.330364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.330364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.330364 (E_RNA) where: Base-Base interactions energy: -91.862 where: short stacking energy: -88.606 Base-Backbone interact. energy: 0.262 local terms energy: -133.730260 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -802.959080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.959080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.959080 (E_RNA) where: Base-Base interactions energy: -544.455 where: short stacking energy: -236.667 Base-Backbone interact. energy: -2.339 local terms energy: -256.165396 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -40.156 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: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -832.800714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.800714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.800714 (E_RNA) where: Base-Base interactions energy: -579.689 where: short stacking energy: -236.119 Base-Backbone interact. energy: -0.095 local terms energy: -253.016929 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -70.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -771.802407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.802407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.802407 (E_RNA) where: Base-Base interactions energy: -528.506 where: short stacking energy: -222.843 Base-Backbone interact. energy: -0.536 local terms energy: -242.760244 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -67.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -690.331984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.331984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.331984 (E_RNA) where: Base-Base interactions energy: -475.178 where: short stacking energy: -207.056 Base-Backbone interact. energy: -0.358 local terms energy: -214.796020 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -651.797593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.797593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.797593 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -188.156 Base-Backbone interact. energy: -0.283 local terms energy: -219.247840 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -53.011 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: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -655.418352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.418352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.418352 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -197.848 Base-Backbone interact. energy: -0.152 local terms energy: -225.582464 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -60.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -473.636113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.636113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.636113 (E_RNA) where: Base-Base interactions energy: -286.046 where: short stacking energy: -145.323 Base-Backbone interact. energy: 1.702 local terms energy: -189.292558 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -34.510 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: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -457.936471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.936471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.936471 (E_RNA) where: Base-Base interactions energy: -289.104 where: short stacking energy: -142.079 Base-Backbone interact. energy: 4.228 local terms energy: -173.060926 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -333.657749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.657749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.657749 (E_RNA) where: Base-Base interactions energy: -164.132 where: short stacking energy: -97.278 Base-Backbone interact. energy: -0.593 local terms energy: -168.932641 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -13.020 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: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -215.257972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.257972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.257972 (E_RNA) where: Base-Base interactions energy: -75.261 where: short stacking energy: -66.203 Base-Backbone interact. energy: 1.814 local terms energy: -141.810932 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -5.103 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: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -807.701184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.701184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.701184 (E_RNA) where: Base-Base interactions energy: -555.944 where: short stacking energy: -245.613 Base-Backbone interact. energy: -0.908 local terms energy: -250.849092 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -65.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -803.384577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.384577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.384577 (E_RNA) where: Base-Base interactions energy: -545.961 where: short stacking energy: -230.582 Base-Backbone interact. energy: 0.744 local terms energy: -258.167675 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -72.530 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -810.131115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.131115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.131115 (E_RNA) where: Base-Base interactions energy: -547.407 where: short stacking energy: -243.316 Base-Backbone interact. energy: -0.205 local terms energy: -262.519722 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -75.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -700.079846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.079846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.079846 (E_RNA) where: Base-Base interactions energy: -470.057 where: short stacking energy: -199.100 Base-Backbone interact. energy: -2.618 local terms energy: -227.405088 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -653.108581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.108581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.108581 (E_RNA) where: Base-Base interactions energy: -451.473 where: short stacking energy: -202.273 Base-Backbone interact. energy: -0.158 local terms energy: -201.477573 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -56.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -622.331765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.331765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.331765 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -180.882 Base-Backbone interact. energy: -0.166 local terms energy: -204.508897 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -524.636982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.636982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.636982 (E_RNA) where: Base-Base interactions energy: -328.312 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.677 local terms energy: -195.648253 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -470.608092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.608092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.608092 (E_RNA) where: Base-Base interactions energy: -287.127 where: short stacking energy: -132.854 Base-Backbone interact. energy: -0.007 local terms energy: -183.473629 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -315.304870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.304870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.304870 (E_RNA) where: Base-Base interactions energy: -170.987 where: short stacking energy: -100.765 Base-Backbone interact. energy: 0.238 local terms energy: -144.555448 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -14.896 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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -223.971954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.971954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.971954 (E_RNA) where: Base-Base interactions energy: -88.693 where: short stacking energy: -75.861 Base-Backbone interact. energy: -0.261 local terms energy: -135.017612 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: 7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -805.250645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.250645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.250645 (E_RNA) where: Base-Base interactions energy: -546.254 where: short stacking energy: -234.662 Base-Backbone interact. energy: -0.394 local terms energy: -258.602038 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -73.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -808.607603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.607603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.607603 (E_RNA) where: Base-Base interactions energy: -564.732 where: short stacking energy: -253.336 Base-Backbone interact. energy: -0.306 local terms energy: -243.570041 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -75.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -823.640220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.640220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.640220 (E_RNA) where: Base-Base interactions energy: -564.549 where: short stacking energy: -247.408 Base-Backbone interact. energy: -3.945 local terms energy: -255.146020 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -76.360 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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -727.670304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.670304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.670304 (E_RNA) where: Base-Base interactions energy: -499.341 where: short stacking energy: -211.064 Base-Backbone interact. energy: 1.245 local terms energy: -229.574508 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -58.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -702.449887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.449887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.449887 (E_RNA) where: Base-Base interactions energy: -459.836 where: short stacking energy: -231.866 Base-Backbone interact. energy: -0.491 local terms energy: -242.122352 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -76.264 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: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -595.981929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.981929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.981929 (E_RNA) where: Base-Base interactions energy: -399.567 where: short stacking energy: -165.739 Base-Backbone interact. energy: -1.419 local terms energy: -194.995746 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -580.746647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.746647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.746647 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.753 local terms energy: -197.503985 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -44.435 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: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -488.221827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.221827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.221827 (E_RNA) where: Base-Base interactions energy: -296.887 where: short stacking energy: -162.819 Base-Backbone interact. energy: -1.250 local terms energy: -190.084354 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -302.133360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.133360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.133360 (E_RNA) where: Base-Base interactions energy: -163.480 where: short stacking energy: -83.963 Base-Backbone interact. energy: 1.686 local terms energy: -140.339258 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -223.477345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.477345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.477345 (E_RNA) where: Base-Base interactions energy: -76.027 where: short stacking energy: -69.317 Base-Backbone interact. energy: 5.246 local terms energy: -152.696587 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -825.139031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.139031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.139031 (E_RNA) where: Base-Base interactions energy: -561.322 where: short stacking energy: -249.675 Base-Backbone interact. energy: -0.354 local terms energy: -263.462407 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -77.092 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -828.187669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.187669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.187669 (E_RNA) where: Base-Base interactions energy: -558.694 where: short stacking energy: -240.813 Base-Backbone interact. energy: -0.563 local terms energy: -268.929910 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -72.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -782.752482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.752482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.752482 (E_RNA) where: Base-Base interactions energy: -537.804 where: short stacking energy: -236.989 Base-Backbone interact. energy: -0.102 local terms energy: -244.846460 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -71.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -723.358739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.358739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.358739 (E_RNA) where: Base-Base interactions energy: -482.048 where: short stacking energy: -212.997 Base-Backbone interact. energy: -4.403 local terms energy: -236.907424 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -64.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -691.602657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.602657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.602657 (E_RNA) where: Base-Base interactions energy: -464.119 where: short stacking energy: -203.182 Base-Backbone interact. energy: 0.650 local terms energy: -228.133952 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -621.830328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.830328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.830328 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -186.645 Base-Backbone interact. energy: -0.087 local terms energy: -201.593330 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -475.550443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.550443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.550443 (E_RNA) where: Base-Base interactions energy: -287.365 where: short stacking energy: -125.012 Base-Backbone interact. energy: -0.322 local terms energy: -187.863973 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -27.046 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: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -446.315745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.315745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.315745 (E_RNA) where: Base-Base interactions energy: -256.646 where: short stacking energy: -148.627 Base-Backbone interact. energy: -0.437 local terms energy: -189.232520 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -322.694007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.694007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.694007 (E_RNA) where: Base-Base interactions energy: -173.817 where: short stacking energy: -108.042 Base-Backbone interact. energy: 0.887 local terms energy: -149.764114 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -208.125997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.125997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.125997 (E_RNA) where: Base-Base interactions energy: -77.284 where: short stacking energy: -57.479 Base-Backbone interact. energy: 2.775 local terms energy: -133.617401 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: 7.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -839.411924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.411924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.411924 (E_RNA) where: Base-Base interactions energy: -565.636 where: short stacking energy: -255.847 Base-Backbone interact. energy: -2.610 local terms energy: -271.165381 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -75.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -805.007447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.007447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.007447 (E_RNA) where: Base-Base interactions energy: -552.224 where: short stacking energy: -257.855 Base-Backbone interact. energy: -0.026 local terms energy: -252.757248 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -77.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -790.326519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.326519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.326519 (E_RNA) where: Base-Base interactions energy: -545.952 where: short stacking energy: -229.865 Base-Backbone interact. energy: -0.697 local terms energy: -243.677503 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -70.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -717.290419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.290419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.290419 (E_RNA) where: Base-Base interactions energy: -484.574 where: short stacking energy: -214.270 Base-Backbone interact. energy: -2.003 local terms energy: -230.713920 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -668.073583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.073583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.073583 (E_RNA) where: Base-Base interactions energy: -442.395 where: short stacking energy: -197.634 Base-Backbone interact. energy: -0.529 local terms energy: -225.149286 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -601.366964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.366964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.366964 (E_RNA) where: Base-Base interactions energy: -389.441 where: short stacking energy: -174.787 Base-Backbone interact. energy: -0.907 local terms energy: -211.018362 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -531.003946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.003946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.003946 (E_RNA) where: Base-Base interactions energy: -347.435 where: short stacking energy: -149.321 Base-Backbone interact. energy: -1.452 local terms energy: -182.116984 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -433.642277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.642277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.642277 (E_RNA) where: Base-Base interactions energy: -255.864 where: short stacking energy: -128.797 Base-Backbone interact. energy: 0.512 local terms energy: -178.290088 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -341.655047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.655047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.655047 (E_RNA) where: Base-Base interactions energy: -195.889 where: short stacking energy: -106.723 Base-Backbone interact. energy: -1.149 local terms energy: -144.616915 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -199.911470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.911470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.911470 (E_RNA) where: Base-Base interactions energy: -83.440 where: short stacking energy: -72.301 Base-Backbone interact. energy: -0.531 local terms energy: -115.940518 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: 1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -834.781783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.781783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.781783 (E_RNA) where: Base-Base interactions energy: -564.316 where: short stacking energy: -240.348 Base-Backbone interact. energy: -0.481 local terms energy: -269.985598 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -77.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -803.508100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.508100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.508100 (E_RNA) where: Base-Base interactions energy: -560.172 where: short stacking energy: -232.176 Base-Backbone interact. energy: -1.167 local terms energy: -242.169061 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -61.821 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: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -788.507181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.507181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.507181 (E_RNA) where: Base-Base interactions energy: -552.140 where: short stacking energy: -225.276 Base-Backbone interact. energy: -2.372 local terms energy: -233.995459 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -696.569933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.569933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.569933 (E_RNA) where: Base-Base interactions energy: -449.545 where: short stacking energy: -202.873 Base-Backbone interact. energy: -2.506 local terms energy: -244.518847 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -680.797818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.797818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.797818 (E_RNA) where: Base-Base interactions energy: -458.136 where: short stacking energy: -214.383 Base-Backbone interact. energy: -0.464 local terms energy: -222.197630 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -56.024 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: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -610.119218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.119218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.119218 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -184.797 Base-Backbone interact. energy: -2.123 local terms energy: -209.026833 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -484.007918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.007918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.007918 (E_RNA) where: Base-Base interactions energy: -312.261 where: short stacking energy: -144.911 Base-Backbone interact. energy: 2.682 local terms energy: -174.429190 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -445.263461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.263461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.263461 (E_RNA) where: Base-Base interactions energy: -262.423 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.138 local terms energy: -182.702142 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -320.855353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.855353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.855353 (E_RNA) where: Base-Base interactions energy: -160.210 where: short stacking energy: -87.166 Base-Backbone interact. energy: 2.620 local terms energy: -163.265185 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -202.249488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.249488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.249488 (E_RNA) where: Base-Base interactions energy: -84.865 where: short stacking energy: -70.546 Base-Backbone interact. energy: -0.687 local terms energy: -116.697952 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -853.783846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.783846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.783846 (E_RNA) where: Base-Base interactions energy: -579.078 where: short stacking energy: -250.991 Base-Backbone interact. energy: 0.239 local terms energy: -274.944717 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -80.133 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: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -802.133896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.133896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.133896 (E_RNA) where: Base-Base interactions energy: -551.294 where: short stacking energy: -232.543 Base-Backbone interact. energy: -1.613 local terms energy: -249.227068 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -775.528732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.528732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.528732 (E_RNA) where: Base-Base interactions energy: -547.747 where: short stacking energy: -231.576 Base-Backbone interact. energy: 2.522 local terms energy: -230.303831 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -69.707 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: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -723.154541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.154541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.154541 (E_RNA) where: Base-Base interactions energy: -484.532 where: short stacking energy: -212.700 Base-Backbone interact. energy: 0.297 local terms energy: -238.919515 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -64.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -691.910227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.910227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.910227 (E_RNA) where: Base-Base interactions energy: -458.803 where: short stacking energy: -195.959 Base-Backbone interact. energy: -0.270 local terms energy: -232.837388 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -628.744207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.744207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.744207 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -179.032 Base-Backbone interact. energy: 3.632 local terms energy: -208.699401 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -47.325 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -480.280344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.280344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.280344 (E_RNA) where: Base-Base interactions energy: -302.931 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.237 local terms energy: -177.112979 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -448.878937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.878937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.878937 (E_RNA) where: Base-Base interactions energy: -278.123 where: short stacking energy: -141.321 Base-Backbone interact. energy: -1.690 local terms energy: -169.065112 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -325.796371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.796371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.796371 (E_RNA) where: Base-Base interactions energy: -168.394 where: short stacking energy: -92.380 Base-Backbone interact. energy: -1.630 local terms energy: -155.772230 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -215.502211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.502211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.502211 (E_RNA) where: Base-Base interactions energy: -85.679 where: short stacking energy: -61.555 Base-Backbone interact. energy: 1.444 local terms energy: -131.267751 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: 6.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -851.214574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.214574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.214574 (E_RNA) where: Base-Base interactions energy: -586.290 where: short stacking energy: -270.505 Base-Backbone interact. energy: -0.597 local terms energy: -264.327468 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -80.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -803.402055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.402055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.402055 (E_RNA) where: Base-Base interactions energy: -536.758 where: short stacking energy: -249.570 Base-Backbone interact. energy: -1.304 local terms energy: -265.339391 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -71.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -763.537031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.537031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.537031 (E_RNA) where: Base-Base interactions energy: -537.094 where: short stacking energy: -215.906 Base-Backbone interact. energy: -0.081 local terms energy: -226.361398 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -726.187306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.187306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.187306 (E_RNA) where: Base-Base interactions energy: -498.003 where: short stacking energy: -202.211 Base-Backbone interact. energy: -0.740 local terms energy: -227.443989 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -58.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -687.616254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.616254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.616254 (E_RNA) where: Base-Base interactions energy: -460.886 where: short stacking energy: -187.316 Base-Backbone interact. energy: 2.645 local terms energy: -229.375750 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -59.597 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -604.521022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.521022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.521022 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -174.731 Base-Backbone interact. energy: 0.371 local terms energy: -191.898827 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -43.150 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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -478.540695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.540695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.540695 (E_RNA) where: Base-Base interactions energy: -306.325 where: short stacking energy: -145.673 Base-Backbone interact. energy: 0.088 local terms energy: -172.304081 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -456.551775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.551775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.551775 (E_RNA) where: Base-Base interactions energy: -285.697 where: short stacking energy: -152.384 Base-Backbone interact. energy: -1.026 local terms energy: -169.828847 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -17.897 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: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -296.513202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.513202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.513202 (E_RNA) where: Base-Base interactions energy: -144.028 where: short stacking energy: -88.185 Base-Backbone interact. energy: 0.282 local terms energy: -152.767631 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -224.462028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.462028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.462028 (E_RNA) where: Base-Base interactions energy: -100.000 where: short stacking energy: -74.000 Base-Backbone interact. energy: -0.284 local terms energy: -124.177814 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -3.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -855.693737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.693737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.693737 (E_RNA) where: Base-Base interactions energy: -574.782 where: short stacking energy: -246.381 Base-Backbone interact. energy: -2.553 local terms energy: -278.359557 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -59.079 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -84.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -799.441656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.441656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.441656 (E_RNA) where: Base-Base interactions energy: -554.788 where: short stacking energy: -234.428 Base-Backbone interact. energy: -1.257 local terms energy: -243.396675 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -66.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -738.809673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.809673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.809673 (E_RNA) where: Base-Base interactions energy: -506.249 where: short stacking energy: -202.293 Base-Backbone interact. energy: -0.361 local terms energy: -232.199863 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -59.249 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -696.037448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.037448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.037448 (E_RNA) where: Base-Base interactions energy: -475.464 where: short stacking energy: -189.105 Base-Backbone interact. energy: -0.478 local terms energy: -220.095028 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -685.006129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.006129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.006129 (E_RNA) where: Base-Base interactions energy: -457.907 where: short stacking energy: -199.634 Base-Backbone interact. energy: -1.408 local terms energy: -225.691098 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -607.431244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.431244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.431244 (E_RNA) where: Base-Base interactions energy: -396.053 where: short stacking energy: -176.736 Base-Backbone interact. energy: -0.566 local terms energy: -210.812313 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -48.970 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: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -539.982489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.982489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.982489 (E_RNA) where: Base-Base interactions energy: -351.793 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.864 local terms energy: -187.325138 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -414.503241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.503241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.503241 (E_RNA) where: Base-Base interactions energy: -249.914 where: short stacking energy: -135.975 Base-Backbone interact. energy: -0.839 local terms energy: -163.750028 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -311.757553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.757553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.757553 (E_RNA) where: Base-Base interactions energy: -188.979 where: short stacking energy: -85.674 Base-Backbone interact. energy: -0.327 local terms energy: -122.450824 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: 4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -226.333519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.333519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.333519 (E_RNA) where: Base-Base interactions energy: -73.136 where: short stacking energy: -73.295 Base-Backbone interact. energy: -1.629 local terms energy: -151.568267 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -1.381 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: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -841.870298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.870298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.870298 (E_RNA) where: Base-Base interactions energy: -568.701 where: short stacking energy: -244.932 Base-Backbone interact. energy: -0.078 local terms energy: -273.090736 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -76.115 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: 139 Temperature: 0.950000 Total energy: -804.565127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.565127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.565127 (E_RNA) where: Base-Base interactions energy: -552.556 where: short stacking energy: -242.250 Base-Backbone interact. energy: -1.064 local terms energy: -250.945591 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -70.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -792.429350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.429350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.429350 (E_RNA) where: Base-Base interactions energy: -535.017 where: short stacking energy: -235.249 Base-Backbone interact. energy: -0.373 local terms energy: -257.039528 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -67.715 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: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -688.269549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.269549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.269549 (E_RNA) where: Base-Base interactions energy: -464.016 where: short stacking energy: -207.278 Base-Backbone interact. energy: -1.454 local terms energy: -222.800077 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -691.547425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.547425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.547425 (E_RNA) where: Base-Base interactions energy: -463.532 where: short stacking energy: -195.845 Base-Backbone interact. energy: -0.751 local terms energy: -227.264439 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -599.335329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.335329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.335329 (E_RNA) where: Base-Base interactions energy: -383.297 where: short stacking energy: -177.799 Base-Backbone interact. energy: -1.427 local terms energy: -214.611451 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -562.747142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.747142 (E_RNA) where: Base-Base interactions energy: -351.361 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.909 local terms energy: -210.477576 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -401.568820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.568820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.568820 (E_RNA) where: Base-Base interactions energy: -236.779 where: short stacking energy: -109.779 Base-Backbone interact. energy: 1.794 local terms energy: -166.584432 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -291.564618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.564618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.564618 (E_RNA) where: Base-Base interactions energy: -151.066 where: short stacking energy: -68.308 Base-Backbone interact. energy: -0.339 local terms energy: -140.160288 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: 0.823 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: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -240.492245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.492245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.492245 (E_RNA) where: Base-Base interactions energy: -95.153 where: short stacking energy: -79.953 Base-Backbone interact. energy: -0.503 local terms energy: -144.837063 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -1.912 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: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -858.476436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.476436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.476436 (E_RNA) where: Base-Base interactions energy: -584.706 where: short stacking energy: -253.863 Base-Backbone interact. energy: -0.355 local terms energy: -273.415296 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -75.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -792.050883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.050883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.050883 (E_RNA) where: Base-Base interactions energy: -544.983 where: short stacking energy: -236.118 Base-Backbone interact. energy: -0.059 local terms energy: -247.009454 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -69.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -764.453059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.453059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.453059 (E_RNA) where: Base-Base interactions energy: -528.350 where: short stacking energy: -216.451 Base-Backbone interact. energy: 0.063 local terms energy: -236.165818 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -62.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -706.421510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.421510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.421510 (E_RNA) where: Base-Base interactions energy: -483.567 where: short stacking energy: -212.282 Base-Backbone interact. energy: -2.697 local terms energy: -220.157924 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -692.777086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.777086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.777086 (E_RNA) where: Base-Base interactions energy: -472.359 where: short stacking energy: -212.940 Base-Backbone interact. energy: -2.238 local terms energy: -218.180074 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -569.731696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731696 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -165.511 Base-Backbone interact. energy: -1.324 local terms energy: -199.438807 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -586.853487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.853487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.853487 (E_RNA) where: Base-Base interactions energy: -373.957 where: short stacking energy: -184.504 Base-Backbone interact. energy: -0.751 local terms energy: -212.145511 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -51.252 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: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -402.116830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.116830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.116830 (E_RNA) where: Base-Base interactions energy: -225.914 where: short stacking energy: -128.689 Base-Backbone interact. energy: -1.523 local terms energy: -174.679203 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -340.147148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.147148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.147148 (E_RNA) where: Base-Base interactions energy: -198.009 where: short stacking energy: -89.873 Base-Backbone interact. energy: 4.833 local terms energy: -146.971139 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -254.357131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.357131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.357131 (E_RNA) where: Base-Base interactions energy: -130.282 where: short stacking energy: -86.939 Base-Backbone interact. energy: -1.656 local terms energy: -122.419613 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -852.890315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.890315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.890315 (E_RNA) where: Base-Base interactions energy: -589.838 where: short stacking energy: -258.090 Base-Backbone interact. energy: 0.904 local terms energy: -263.955947 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -56.809 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -71.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -823.258406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.258406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.258406 (E_RNA) where: Base-Base interactions energy: -559.851 where: short stacking energy: -244.778 Base-Backbone interact. energy: -0.436 local terms energy: -262.971517 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -75.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -791.774297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.774297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.774297 (E_RNA) where: Base-Base interactions energy: -542.458 where: short stacking energy: -226.374 Base-Backbone interact. energy: -0.436 local terms energy: -248.880628 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -68.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -721.971333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.971333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.971333 (E_RNA) where: Base-Base interactions energy: -485.721 where: short stacking energy: -217.333 Base-Backbone interact. energy: -1.334 local terms energy: -234.916485 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -64.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -688.344522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.344522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.344522 (E_RNA) where: Base-Base interactions energy: -457.232 where: short stacking energy: -183.634 Base-Backbone interact. energy: -1.081 local terms energy: -230.031504 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -560.043776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.043776 (E_RNA) where: Base-Base interactions energy: -360.360 where: short stacking energy: -163.197 Base-Backbone interact. energy: -1.089 local terms energy: -198.594417 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -39.998 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -583.344007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344007 (E_RNA) where: Base-Base interactions energy: -364.358 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.177 local terms energy: -218.809212 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -371.002853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.002853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.002853 (E_RNA) where: Base-Base interactions energy: -214.347 where: short stacking energy: -100.639 Base-Backbone interact. energy: 0.097 local terms energy: -156.752741 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -304.895975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.895975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.895975 (E_RNA) where: Base-Base interactions energy: -158.363 where: short stacking energy: -94.312 Base-Backbone interact. energy: -0.900 local terms energy: -145.632552 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -267.075274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.075274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.075274 (E_RNA) where: Base-Base interactions energy: -137.688 where: short stacking energy: -76.753 Base-Backbone interact. energy: -0.653 local terms energy: -128.734027 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: 2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -858.598827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.598827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.598827 (E_RNA) where: Base-Base interactions energy: -601.948 where: short stacking energy: -262.109 Base-Backbone interact. energy: -0.450 local terms energy: -256.201050 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -74.880 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: 142 Temperature: 0.950000 Total energy: -812.086431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.086431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.086431 (E_RNA) where: Base-Base interactions energy: -556.908 where: short stacking energy: -239.515 Base-Backbone interact. energy: 1.208 local terms energy: -256.386266 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -69.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -773.142600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.142600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.142600 (E_RNA) where: Base-Base interactions energy: -533.831 where: short stacking energy: -224.431 Base-Backbone interact. energy: -0.669 local terms energy: -238.642710 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -57.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -694.556486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.556486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.556486 (E_RNA) where: Base-Base interactions energy: -456.902 where: short stacking energy: -205.275 Base-Backbone interact. energy: -0.015 local terms energy: -237.639099 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -61.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -701.275248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.275248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.275248 (E_RNA) where: Base-Base interactions energy: -468.057 where: short stacking energy: -206.677 Base-Backbone interact. energy: -0.424 local terms energy: -232.794141 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -62.521 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: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -571.007407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.007407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.007407 (E_RNA) where: Base-Base interactions energy: -374.357 where: short stacking energy: -178.791 Base-Backbone interact. energy: -0.988 local terms energy: -195.662607 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -43.968 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: 142 Temperature: 1.200000 Total energy: -567.641055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.641055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641055 (E_RNA) where: Base-Base interactions energy: -375.183 where: short stacking energy: -181.911 Base-Backbone interact. energy: 0.542 local terms energy: -193.000156 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -54.323 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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -369.122787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.122787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.122787 (E_RNA) where: Base-Base interactions energy: -213.872 where: short stacking energy: -101.333 Base-Backbone interact. energy: -0.739 local terms energy: -154.511611 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -297.848481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.848481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.848481 (E_RNA) where: Base-Base interactions energy: -164.524 where: short stacking energy: -100.182 Base-Backbone interact. energy: -2.586 local terms energy: -130.738307 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -231.971081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.971081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.971081 (E_RNA) where: Base-Base interactions energy: -108.707 where: short stacking energy: -59.141 Base-Backbone interact. energy: 0.394 local terms energy: -123.658360 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -0.112 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: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -835.691583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.691583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.691583 (E_RNA) where: Base-Base interactions energy: -579.978 where: short stacking energy: -235.728 Base-Backbone interact. energy: -0.421 local terms energy: -255.291884 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -796.799761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.799761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.799761 (E_RNA) where: Base-Base interactions energy: -533.496 where: short stacking energy: -236.539 Base-Backbone interact. energy: -1.151 local terms energy: -262.152688 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -74.678 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: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -807.593849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.593849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.593849 (E_RNA) where: Base-Base interactions energy: -542.073 where: short stacking energy: -240.482 Base-Backbone interact. energy: -0.578 local terms energy: -264.943027 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -41.267 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: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -702.076916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.076916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.076916 (E_RNA) where: Base-Base interactions energy: -468.281 where: short stacking energy: -212.439 Base-Backbone interact. energy: -2.874 local terms energy: -230.921996 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -700.295815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.295815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.295815 (E_RNA) where: Base-Base interactions energy: -480.315 where: short stacking energy: -212.424 Base-Backbone interact. energy: -1.306 local terms energy: -218.674992 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -63.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -594.667075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.667075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.667075 (E_RNA) where: Base-Base interactions energy: -397.909 where: short stacking energy: -190.000 Base-Backbone interact. energy: -0.542 local terms energy: -196.215405 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -26.295 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -545.980371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.980371 (E_RNA) where: Base-Base interactions energy: -352.189 where: short stacking energy: -160.897 Base-Backbone interact. energy: -1.252 local terms energy: -192.539232 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -328.646639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.646639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.646639 (E_RNA) where: Base-Base interactions energy: -179.293 where: short stacking energy: -96.133 Base-Backbone interact. energy: -0.648 local terms energy: -148.705370 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: 4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -388.631153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.631153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.631153 (E_RNA) where: Base-Base interactions energy: -227.843 where: short stacking energy: -118.253 Base-Backbone interact. energy: -0.804 local terms energy: -159.985006 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -207.221547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.221547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.221547 (E_RNA) where: Base-Base interactions energy: -60.443 where: short stacking energy: -39.142 Base-Backbone interact. energy: 0.413 local terms energy: -147.191993 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: 18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -844.658666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.658666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.658666 (E_RNA) where: Base-Base interactions energy: -586.525 where: short stacking energy: -239.171 Base-Backbone interact. energy: -1.189 local terms energy: -256.944547 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -77.334 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: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -791.087944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.087944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.087944 (E_RNA) where: Base-Base interactions energy: -545.902 where: short stacking energy: -236.470 Base-Backbone interact. energy: -0.431 local terms energy: -244.755183 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -734.564873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.564873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.564873 (E_RNA) where: Base-Base interactions energy: -486.220 where: short stacking energy: -213.210 Base-Backbone interact. energy: -0.844 local terms energy: -247.500819 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -61.677 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -755.174233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.174233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.174233 (E_RNA) where: Base-Base interactions energy: -508.337 where: short stacking energy: -206.756 Base-Backbone interact. energy: -0.425 local terms energy: -246.412046 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -68.172 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -682.869818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.869818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.869818 (E_RNA) where: Base-Base interactions energy: -465.082 where: short stacking energy: -204.390 Base-Backbone interact. energy: -1.072 local terms energy: -216.715030 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -563.840938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.840938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840938 (E_RNA) where: Base-Base interactions energy: -363.310 where: short stacking energy: -181.971 Base-Backbone interact. energy: -0.461 local terms energy: -200.069501 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -52.407 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -530.017184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.017184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.017184 (E_RNA) where: Base-Base interactions energy: -356.012 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.584 local terms energy: -173.421571 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -321.829088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.829088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.829088 (E_RNA) where: Base-Base interactions energy: -163.749 where: short stacking energy: -88.365 Base-Backbone interact. energy: -1.373 local terms energy: -156.707856 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -235.658596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.658596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.658596 (E_RNA) where: Base-Base interactions energy: -100.913 where: short stacking energy: -68.449 Base-Backbone interact. energy: 2.093 local terms energy: -136.838362 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -23.578 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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -348.370032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.370032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.370032 (E_RNA) where: Base-Base interactions energy: -215.985 where: short stacking energy: -99.626 Base-Backbone interact. energy: -0.615 local terms energy: -131.770183 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -868.641360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.641360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.641360 (E_RNA) where: Base-Base interactions energy: -612.377 where: short stacking energy: -249.162 Base-Backbone interact. energy: -1.128 local terms energy: -255.136415 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -72.235 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -791.842503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.842503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.842503 (E_RNA) where: Base-Base interactions energy: -539.112 where: short stacking energy: -229.211 Base-Backbone interact. energy: -3.523 local terms energy: -249.207597 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -730.432870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.432870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.432870 (E_RNA) where: Base-Base interactions energy: -490.141 where: short stacking energy: -210.544 Base-Backbone interact. energy: -2.358 local terms energy: -237.934029 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -54.872 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: 145 Temperature: 1.050000 Total energy: -754.592016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.592016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.592016 (E_RNA) where: Base-Base interactions energy: -533.824 where: short stacking energy: -229.053 Base-Backbone interact. energy: -0.530 local terms energy: -220.238484 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -63.032 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -713.753812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.753812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.753812 (E_RNA) where: Base-Base interactions energy: -484.391 where: short stacking energy: -217.165 Base-Backbone interact. energy: -1.337 local terms energy: -228.026151 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -579.873186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.873186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.873186 (E_RNA) where: Base-Base interactions energy: -385.970 where: short stacking energy: -184.759 Base-Backbone interact. energy: 2.361 local terms energy: -196.264291 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -551.695886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.695886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.695886 (E_RNA) where: Base-Base interactions energy: -350.039 where: short stacking energy: -146.202 Base-Backbone interact. energy: -1.327 local terms energy: -200.330049 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -39.721 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -424.728210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.728210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.728210 (E_RNA) where: Base-Base interactions energy: -285.497 where: short stacking energy: -120.856 Base-Backbone interact. energy: 1.814 local terms energy: -141.045081 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -288.727296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.727296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.727296 (E_RNA) where: Base-Base interactions energy: -140.699 where: short stacking energy: -78.737 Base-Backbone interact. energy: -0.531 local terms energy: -147.497110 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -369.193013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.193013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.193013 (E_RNA) where: Base-Base interactions energy: -211.748 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.419 local terms energy: -157.026307 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -856.429854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.429854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.429854 (E_RNA) where: Base-Base interactions energy: -610.625 where: short stacking energy: -265.688 Base-Backbone interact. energy: -1.574 local terms energy: -244.230197 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -69.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -784.572105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.572105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.572105 (E_RNA) where: Base-Base interactions energy: -534.935 where: short stacking energy: -229.060 Base-Backbone interact. energy: -1.232 local terms energy: -248.405076 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -783.066380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.066380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.066380 (E_RNA) where: Base-Base interactions energy: -527.575 where: short stacking energy: -244.372 Base-Backbone interact. energy: -0.681 local terms energy: -254.810292 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -72.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -703.819236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.819236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.819236 (E_RNA) where: Base-Base interactions energy: -477.433 where: short stacking energy: -215.212 Base-Backbone interact. energy: -0.328 local terms energy: -226.058641 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -52.702 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: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -700.910145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.910145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.910145 (E_RNA) where: Base-Base interactions energy: -478.427 where: short stacking energy: -207.293 Base-Backbone interact. energy: -1.316 local terms energy: -221.166701 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -612.076711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.076711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.076711 (E_RNA) where: Base-Base interactions energy: -404.876 where: short stacking energy: -190.636 Base-Backbone interact. energy: -2.305 local terms energy: -204.895706 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -576.493775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.493775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.493775 (E_RNA) where: Base-Base interactions energy: -369.889 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.949 local terms energy: -205.656157 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -47.422 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: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -468.748721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.748721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.748721 (E_RNA) where: Base-Base interactions energy: -297.811 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.101 local terms energy: -170.835914 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -400.514439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.514439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.514439 (E_RNA) where: Base-Base interactions energy: -245.306 where: short stacking energy: -102.829 Base-Backbone interact. energy: -0.801 local terms energy: -154.406995 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -258.924915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.924915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.924915 (E_RNA) where: Base-Base interactions energy: -145.340 where: short stacking energy: -82.846 Base-Backbone interact. energy: 0.440 local terms energy: -114.024357 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -843.239573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.239573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.239573 (E_RNA) where: Base-Base interactions energy: -587.645 where: short stacking energy: -249.893 Base-Backbone interact. energy: -0.197 local terms energy: -255.397925 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -78.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -786.982277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.982277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.982277 (E_RNA) where: Base-Base interactions energy: -548.551 where: short stacking energy: -235.695 Base-Backbone interact. energy: -0.430 local terms energy: -238.001051 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -67.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -762.303772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.303772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.303772 (E_RNA) where: Base-Base interactions energy: -528.853 where: short stacking energy: -226.299 Base-Backbone interact. energy: -0.488 local terms energy: -232.963015 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -33.707 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: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -729.480920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.480920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.480920 (E_RNA) where: Base-Base interactions energy: -505.703 where: short stacking energy: -209.103 Base-Backbone interact. energy: -0.412 local terms energy: -223.365087 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -687.044372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.044372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.044372 (E_RNA) where: Base-Base interactions energy: -457.876 where: short stacking energy: -197.274 Base-Backbone interact. energy: -0.587 local terms energy: -228.581311 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -606.330519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.330519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.330519 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -185.799 Base-Backbone interact. energy: -1.240 local terms energy: -198.677833 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -45.180 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: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -543.612593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.612593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.612593 (E_RNA) where: Base-Base interactions energy: -349.829 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.240 local terms energy: -193.543504 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -454.345346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.345346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.345346 (E_RNA) where: Base-Base interactions energy: -282.287 where: short stacking energy: -145.173 Base-Backbone interact. energy: -1.471 local terms energy: -170.587139 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -390.306791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.306791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.306791 (E_RNA) where: Base-Base interactions energy: -223.428 where: short stacking energy: -116.569 Base-Backbone interact. energy: -1.128 local terms energy: -165.751040 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -210.532207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.532207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.532207 (E_RNA) where: Base-Base interactions energy: -65.383 where: short stacking energy: -59.325 Base-Backbone interact. energy: -2.230 local terms energy: -142.919414 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -839.807307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.807307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.807307 (E_RNA) where: Base-Base interactions energy: -597.195 where: short stacking energy: -233.673 Base-Backbone interact. energy: -1.476 local terms energy: -241.135827 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -775.713842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.713842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.713842 (E_RNA) where: Base-Base interactions energy: -539.151 where: short stacking energy: -243.598 Base-Backbone interact. energy: -1.500 local terms energy: -235.063170 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -68.251 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: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -759.516154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.516154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.516154 (E_RNA) where: Base-Base interactions energy: -520.144 where: short stacking energy: -228.374 Base-Backbone interact. energy: -1.768 local terms energy: -237.604523 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -756.967627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.967627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.967627 (E_RNA) where: Base-Base interactions energy: -530.034 where: short stacking energy: -222.793 Base-Backbone interact. energy: -0.790 local terms energy: -226.142862 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -687.701227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.701227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.701227 (E_RNA) where: Base-Base interactions energy: -448.551 where: short stacking energy: -204.334 Base-Backbone interact. energy: -0.611 local terms energy: -238.539752 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -66.816 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -580.910350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.910350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.910350 (E_RNA) where: Base-Base interactions energy: -383.100 where: short stacking energy: -153.937 Base-Backbone interact. energy: -1.269 local terms energy: -196.540648 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -540.226755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.226755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.226755 (E_RNA) where: Base-Base interactions energy: -353.700 where: short stacking energy: -170.515 Base-Backbone interact. energy: 1.998 local terms energy: -188.525229 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -44.932 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: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -437.713219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.713219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.713219 (E_RNA) where: Base-Base interactions energy: -261.012 where: short stacking energy: -130.503 Base-Backbone interact. energy: -0.739 local terms energy: -175.962857 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -31.184 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: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -375.428484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.428484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.428484 (E_RNA) where: Base-Base interactions energy: -217.390 where: short stacking energy: -94.519 Base-Backbone interact. energy: -0.761 local terms energy: -157.277793 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -199.710733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.710733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.710733 (E_RNA) where: Base-Base interactions energy: -82.605 where: short stacking energy: -68.941 Base-Backbone interact. energy: -0.248 local terms energy: -116.856807 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: 12.340 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: 149 Temperature: 0.900000 Total energy: -854.180946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.180946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.180946 (E_RNA) where: Base-Base interactions energy: -597.792 where: short stacking energy: -240.030 Base-Backbone interact. energy: -0.742 local terms energy: -255.647052 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -67.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -789.235435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.235435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.235435 (E_RNA) where: Base-Base interactions energy: -540.939 where: short stacking energy: -243.355 Base-Backbone interact. energy: -0.111 local terms energy: -248.185087 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -71.496 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: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -756.564048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.564048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.564048 (E_RNA) where: Base-Base interactions energy: -510.297 where: short stacking energy: -219.342 Base-Backbone interact. energy: -1.912 local terms energy: -244.355285 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -64.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -753.830301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.830301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.830301 (E_RNA) where: Base-Base interactions energy: -528.105 where: short stacking energy: -216.134 Base-Backbone interact. energy: -0.629 local terms energy: -225.096287 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -60.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -693.855628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.855628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.855628 (E_RNA) where: Base-Base interactions energy: -450.754 where: short stacking energy: -201.727 Base-Backbone interact. energy: -1.863 local terms energy: -241.237866 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -58.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -577.801899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.801899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801899 (E_RNA) where: Base-Base interactions energy: -367.475 where: short stacking energy: -173.857 Base-Backbone interact. energy: -1.531 local terms energy: -208.796379 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -526.047943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.047943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.047943 (E_RNA) where: Base-Base interactions energy: -332.395 where: short stacking energy: -149.493 Base-Backbone interact. energy: -1.533 local terms energy: -192.119581 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -426.878926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.878926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.878926 (E_RNA) where: Base-Base interactions energy: -259.851 where: short stacking energy: -109.440 Base-Backbone interact. energy: -1.102 local terms energy: -165.925517 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -12.214 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: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -310.057764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.057764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.057764 (E_RNA) where: Base-Base interactions energy: -149.643 where: short stacking energy: -78.620 Base-Backbone interact. energy: 0.313 local terms energy: -160.727684 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -220.354051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.354051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.354051 (E_RNA) where: Base-Base interactions energy: -96.425 where: short stacking energy: -68.914 Base-Backbone interact. energy: -0.312 local terms energy: -123.617082 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: 6.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -844.525846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.525846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.525846 (E_RNA) where: Base-Base interactions energy: -593.515 where: short stacking energy: -243.832 Base-Backbone interact. energy: -0.350 local terms energy: -250.661268 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -76.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -803.297398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.297398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.297398 (E_RNA) where: Base-Base interactions energy: -547.952 where: short stacking energy: -245.176 Base-Backbone interact. energy: -0.488 local terms energy: -254.857094 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -69.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -787.682222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.682222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.682222 (E_RNA) where: Base-Base interactions energy: -540.232 where: short stacking energy: -210.355 Base-Backbone interact. energy: -0.626 local terms energy: -246.823827 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -67.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -760.844237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.844237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.844237 (E_RNA) where: Base-Base interactions energy: -528.213 where: short stacking energy: -214.657 Base-Backbone interact. energy: -1.092 local terms energy: -231.539185 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -64.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -696.009523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.009523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.009523 (E_RNA) where: Base-Base interactions energy: -469.864 where: short stacking energy: -201.510 Base-Backbone interact. energy: -0.094 local terms energy: -226.052030 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -59.110 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -572.991092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.991092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.991092 (E_RNA) where: Base-Base interactions energy: -371.383 where: short stacking energy: -167.883 Base-Backbone interact. energy: -1.820 local terms energy: -199.789043 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -529.097327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.097327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.097327 (E_RNA) where: Base-Base interactions energy: -354.646 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.917 local terms energy: -173.534167 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -27.567 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: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -422.419026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.419026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.419026 (E_RNA) where: Base-Base interactions energy: -245.753 where: short stacking energy: -100.554 Base-Backbone interact. energy: -1.956 local terms energy: -174.710486 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -332.428200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.428200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.428200 (E_RNA) where: Base-Base interactions energy: -150.798 where: short stacking energy: -85.329 Base-Backbone interact. energy: -0.435 local terms energy: -181.195726 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -208.555803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.555803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.555803 (E_RNA) where: Base-Base interactions energy: -63.779 where: short stacking energy: -51.494 Base-Backbone interact. energy: 0.998 local terms energy: -145.774825 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: 10.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -851.477730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.477730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.477730 (E_RNA) where: Base-Base interactions energy: -584.570 where: short stacking energy: -235.664 Base-Backbone interact. energy: -1.808 local terms energy: -265.099661 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -74.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -805.213338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.213338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.213338 (E_RNA) where: Base-Base interactions energy: -545.233 where: short stacking energy: -234.719 Base-Backbone interact. energy: -0.948 local terms energy: -259.032225 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -36.026 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: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -782.402338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.402338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.402338 (E_RNA) where: Base-Base interactions energy: -551.171 where: short stacking energy: -240.917 Base-Backbone interact. energy: 1.784 local terms energy: -233.015521 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -61.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -741.058346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.058346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.058346 (E_RNA) where: Base-Base interactions energy: -522.289 where: short stacking energy: -207.030 Base-Backbone interact. energy: -1.463 local terms energy: -217.306335 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -58.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -684.956618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.956618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.956618 (E_RNA) where: Base-Base interactions energy: -455.726 where: short stacking energy: -199.743 Base-Backbone interact. energy: -0.652 local terms energy: -228.578841 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -65.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -580.926986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.926986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.926986 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.581 local terms energy: -195.117998 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -44.316 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: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -542.480552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.480552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480552 (E_RNA) where: Base-Base interactions energy: -353.793 where: short stacking energy: -175.055 Base-Backbone interact. energy: 0.952 local terms energy: -189.639201 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -51.683 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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -422.297869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.297869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.297869 (E_RNA) where: Base-Base interactions energy: -249.260 where: short stacking energy: -133.037 Base-Backbone interact. energy: -0.487 local terms energy: -172.550909 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -347.851367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.851367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.851367 (E_RNA) where: Base-Base interactions energy: -191.132 where: short stacking energy: -96.161 Base-Backbone interact. energy: -0.013 local terms energy: -156.706199 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -13.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -218.118865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.118865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.118865 (E_RNA) where: Base-Base interactions energy: -84.849 where: short stacking energy: -68.555 Base-Backbone interact. energy: 0.010 local terms energy: -133.280210 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -838.783740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.783740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.783740 (E_RNA) where: Base-Base interactions energy: -576.805 where: short stacking energy: -240.150 Base-Backbone interact. energy: -0.486 local terms energy: -261.492607 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -70.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -809.194272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.194272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.194272 (E_RNA) where: Base-Base interactions energy: -545.707 where: short stacking energy: -242.843 Base-Backbone interact. energy: -1.568 local terms energy: -261.918312 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -71.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -781.390009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.390009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.390009 (E_RNA) where: Base-Base interactions energy: -537.708 where: short stacking energy: -234.817 Base-Backbone interact. energy: -1.214 local terms energy: -242.468185 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -66.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -757.205739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.205739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.205739 (E_RNA) where: Base-Base interactions energy: -511.234 where: short stacking energy: -206.724 Base-Backbone interact. energy: -2.986 local terms energy: -242.985433 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -60.565 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: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -657.022847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.022847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.022847 (E_RNA) where: Base-Base interactions energy: -465.364 where: short stacking energy: -212.348 Base-Backbone interact. energy: -0.123 local terms energy: -191.535591 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -52.291 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: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -568.496871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.496871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496871 (E_RNA) where: Base-Base interactions energy: -366.320 where: short stacking energy: -157.455 Base-Backbone interact. energy: -1.668 local terms energy: -200.507896 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -37.977 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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -433.950728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.950728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.950728 (E_RNA) where: Base-Base interactions energy: -268.487 where: short stacking energy: -128.172 Base-Backbone interact. energy: -1.815 local terms energy: -163.648318 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -443.473255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.473255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.473255 (E_RNA) where: Base-Base interactions energy: -273.338 where: short stacking energy: -129.400 Base-Backbone interact. energy: -0.314 local terms energy: -169.821269 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -238.849833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.849833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.849833 (E_RNA) where: Base-Base interactions energy: -96.182 where: short stacking energy: -66.395 Base-Backbone interact. energy: -0.573 local terms energy: -142.095091 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: 6.090 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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -311.002638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.002638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.002638 (E_RNA) where: Base-Base interactions energy: -169.835 where: short stacking energy: -89.613 Base-Backbone interact. energy: 1.087 local terms energy: -142.254254 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -9.881 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: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -845.443239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.443239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.443239 (E_RNA) where: Base-Base interactions energy: -587.255 where: short stacking energy: -231.735 Base-Backbone interact. energy: -2.068 local terms energy: -256.120124 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -72.449 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -803.633645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.633645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.633645 (E_RNA) where: Base-Base interactions energy: -553.658 where: short stacking energy: -238.484 Base-Backbone interact. energy: -1.310 local terms energy: -248.665749 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -70.848 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: 153 Temperature: 1.000000 Total energy: -772.184766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.184766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.184766 (E_RNA) where: Base-Base interactions energy: -528.940 where: short stacking energy: -229.695 Base-Backbone interact. energy: -0.690 local terms energy: -242.554424 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -68.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -741.799961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.799961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.799961 (E_RNA) where: Base-Base interactions energy: -514.887 where: short stacking energy: -196.891 Base-Backbone interact. energy: -1.638 local terms energy: -225.275041 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -58.978 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: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -650.249423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.249423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.249423 (E_RNA) where: Base-Base interactions energy: -441.721 where: short stacking energy: -196.317 Base-Backbone interact. energy: -0.634 local terms energy: -207.894441 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -479.229062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.229062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.229062 (E_RNA) where: Base-Base interactions energy: -299.845 where: short stacking energy: -150.663 Base-Backbone interact. energy: -2.015 local terms energy: -177.369275 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -530.040943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.040943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.040943 (E_RNA) where: Base-Base interactions energy: -355.743 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.850 local terms energy: -173.447496 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -438.947406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.947406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.947406 (E_RNA) where: Base-Base interactions energy: -260.757 where: short stacking energy: -126.637 Base-Backbone interact. energy: 2.531 local terms energy: -180.720860 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -232.038081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.038081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.038081 (E_RNA) where: Base-Base interactions energy: -84.896 where: short stacking energy: -70.538 Base-Backbone interact. energy: 2.478 local terms energy: -149.620209 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -367.974693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.974693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.974693 (E_RNA) where: Base-Base interactions energy: -218.036 where: short stacking energy: -106.721 Base-Backbone interact. energy: -0.326 local terms energy: -149.613058 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -13.710 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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -822.100242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.100242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.100242 (E_RNA) where: Base-Base interactions energy: -562.285 where: short stacking energy: -231.150 Base-Backbone interact. energy: -0.295 local terms energy: -259.520292 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -67.082 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: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -823.276281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.276281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.276281 (E_RNA) where: Base-Base interactions energy: -583.523 where: short stacking energy: -258.632 Base-Backbone interact. energy: 0.182 local terms energy: -239.935102 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -74.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -776.021469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.021469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.021469 (E_RNA) where: Base-Base interactions energy: -528.171 where: short stacking energy: -227.846 Base-Backbone interact. energy: -0.504 local terms energy: -247.345977 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -68.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -761.703408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.703408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.703408 (E_RNA) where: Base-Base interactions energy: -523.959 where: short stacking energy: -245.356 Base-Backbone interact. energy: -0.831 local terms energy: -236.913896 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -66.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -679.853186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.853186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.853186 (E_RNA) where: Base-Base interactions energy: -467.753 where: short stacking energy: -198.849 Base-Backbone interact. energy: -0.705 local terms energy: -211.396018 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -60.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -483.626292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.626292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.626292 (E_RNA) where: Base-Base interactions energy: -286.344 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.697 local terms energy: -196.585256 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -524.715795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.715795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.715795 (E_RNA) where: Base-Base interactions energy: -345.687 where: short stacking energy: -156.656 Base-Backbone interact. energy: -1.553 local terms energy: -177.475719 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -456.326440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.326440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.326440 (E_RNA) where: Base-Base interactions energy: -266.197 where: short stacking energy: -129.162 Base-Backbone interact. energy: -1.411 local terms energy: -188.718591 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -309.250010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.250010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.250010 (E_RNA) where: Base-Base interactions energy: -161.708 where: short stacking energy: -84.888 Base-Backbone interact. energy: 0.344 local terms energy: -147.885984 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -206.761902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.761902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.761902 (E_RNA) where: Base-Base interactions energy: -79.336 where: short stacking energy: -54.155 Base-Backbone interact. energy: -0.817 local terms energy: -126.609434 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: 2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -834.400397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.400397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.400397 (E_RNA) where: Base-Base interactions energy: -567.827 where: short stacking energy: -243.213 Base-Backbone interact. energy: -1.203 local terms energy: -265.369890 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -75.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -850.740999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.740999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.740999 (E_RNA) where: Base-Base interactions energy: -589.906 where: short stacking energy: -226.813 Base-Backbone interact. energy: -0.849 local terms energy: -259.986586 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -70.700 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: 155 Temperature: 1.000000 Total energy: -763.923133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.923133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.923133 (E_RNA) where: Base-Base interactions energy: -521.909 where: short stacking energy: -228.983 Base-Backbone interact. energy: -0.407 local terms energy: -241.607180 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -62.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -757.557455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.557455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.557455 (E_RNA) where: Base-Base interactions energy: -526.025 where: short stacking energy: -239.897 Base-Backbone interact. energy: -0.798 local terms energy: -230.735346 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -68.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -667.919720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.919720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.919720 (E_RNA) where: Base-Base interactions energy: -460.774 where: short stacking energy: -203.507 Base-Backbone interact. energy: -0.262 local terms energy: -206.883693 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -29.639 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: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -572.811480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.811480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811480 (E_RNA) where: Base-Base interactions energy: -382.984 where: short stacking energy: -164.865 Base-Backbone interact. energy: -2.144 local terms energy: -187.683194 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -37.597 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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -462.456531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.456531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.456531 (E_RNA) where: Base-Base interactions energy: -276.370 where: short stacking energy: -132.627 Base-Backbone interact. energy: 3.798 local terms energy: -189.884150 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -32.497 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: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -449.057504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.057504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.057504 (E_RNA) where: Base-Base interactions energy: -276.188 where: short stacking energy: -116.058 Base-Backbone interact. energy: 2.071 local terms energy: -174.940548 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -314.219511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.219511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.219511 (E_RNA) where: Base-Base interactions energy: -150.590 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.739 local terms energy: -162.890668 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -27.811 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: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -208.653737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.653737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.653737 (E_RNA) where: Base-Base interactions energy: -73.089 where: short stacking energy: -69.773 Base-Backbone interact. energy: -1.186 local terms energy: -134.378905 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: 11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -844.601422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.601422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.601422 (E_RNA) where: Base-Base interactions energy: -584.029 where: short stacking energy: -263.201 Base-Backbone interact. energy: -1.794 local terms energy: -258.777900 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -73.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -839.273968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.273968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.273968 (E_RNA) where: Base-Base interactions energy: -582.861 where: short stacking energy: -242.295 Base-Backbone interact. energy: -1.366 local terms energy: -255.046858 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -68.430 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: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -778.567066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.567066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.567066 (E_RNA) where: Base-Base interactions energy: -529.028 where: short stacking energy: -221.340 Base-Backbone interact. energy: -1.771 local terms energy: -247.768228 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -66.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -754.898314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.898314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.898314 (E_RNA) where: Base-Base interactions energy: -526.352 where: short stacking energy: -228.147 Base-Backbone interact. energy: 2.602 local terms energy: -231.149011 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -596.165569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.165569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.165569 (E_RNA) where: Base-Base interactions energy: -393.372 where: short stacking energy: -183.399 Base-Backbone interact. energy: -1.919 local terms energy: -200.874516 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -47.025 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: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -658.941468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.941468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.941468 (E_RNA) where: Base-Base interactions energy: -448.194 where: short stacking energy: -186.555 Base-Backbone interact. energy: 0.737 local terms energy: -211.485189 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -56.266 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -468.661768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.661768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.661768 (E_RNA) where: Base-Base interactions energy: -294.538 where: short stacking energy: -149.155 Base-Backbone interact. energy: -1.392 local terms energy: -172.731949 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -37.077 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -512.961551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.961551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.961551 (E_RNA) where: Base-Base interactions energy: -331.736 where: short stacking energy: -137.730 Base-Backbone interact. energy: -1.084 local terms energy: -180.141449 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -294.066246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.066246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.066246 (E_RNA) where: Base-Base interactions energy: -149.277 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.989 local terms energy: -143.800217 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: 0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -202.563080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.563080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.563080 (E_RNA) where: Base-Base interactions energy: -78.039 where: short stacking energy: -70.316 Base-Backbone interact. energy: 0.965 local terms energy: -125.488847 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -858.810966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.810966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.810966 (E_RNA) where: Base-Base interactions energy: -590.073 where: short stacking energy: -243.576 Base-Backbone interact. energy: -1.204 local terms energy: -267.533506 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -830.460672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.460672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.460672 (E_RNA) where: Base-Base interactions energy: -582.111 where: short stacking energy: -244.429 Base-Backbone interact. energy: 0.137 local terms energy: -248.486719 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -75.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -796.868544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.868544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.868544 (E_RNA) where: Base-Base interactions energy: -557.311 where: short stacking energy: -236.621 Base-Backbone interact. energy: -1.396 local terms energy: -238.161475 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -67.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -729.695196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.695196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.695196 (E_RNA) where: Base-Base interactions energy: -515.574 where: short stacking energy: -200.455 Base-Backbone interact. energy: 0.735 local terms energy: -214.856111 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -49.971 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: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -620.235741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.235741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.235741 (E_RNA) where: Base-Base interactions energy: -424.817 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.613 local terms energy: -194.805155 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -637.033378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.033378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.033378 (E_RNA) where: Base-Base interactions energy: -432.894 where: short stacking energy: -190.852 Base-Backbone interact. energy: -0.754 local terms energy: -203.385253 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -465.793256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.793256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.793256 (E_RNA) where: Base-Base interactions energy: -264.681 where: short stacking energy: -127.727 Base-Backbone interact. energy: -1.963 local terms energy: -199.149624 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -33.024 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -570.272420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272420 (E_RNA) where: Base-Base interactions energy: -369.954 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.458 local terms energy: -199.859864 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -47.293 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: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -329.934269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.934269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.934269 (E_RNA) where: Base-Base interactions energy: -176.846 where: short stacking energy: -82.170 Base-Backbone interact. energy: -2.121 local terms energy: -150.966999 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -6.244 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: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -245.964471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.964471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.964471 (E_RNA) where: Base-Base interactions energy: -107.162 where: short stacking energy: -82.320 Base-Backbone interact. energy: 1.445 local terms energy: -140.247598 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -7.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -860.092889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.092889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.092889 (E_RNA) where: Base-Base interactions energy: -588.067 where: short stacking energy: -247.927 Base-Backbone interact. energy: 0.388 local terms energy: -272.413923 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -78.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -828.547977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.547977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.547977 (E_RNA) where: Base-Base interactions energy: -591.097 where: short stacking energy: -248.825 Base-Backbone interact. energy: 0.010 local terms energy: -237.461058 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -69.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -785.622742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.622742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.622742 (E_RNA) where: Base-Base interactions energy: -539.463 where: short stacking energy: -229.063 Base-Backbone interact. energy: -1.638 local terms energy: -244.522128 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -70.487 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -727.381387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.381387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.381387 (E_RNA) where: Base-Base interactions energy: -501.719 where: short stacking energy: -222.938 Base-Backbone interact. energy: 1.827 local terms energy: -227.489303 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -620.806120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.806120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.806120 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -202.230 Base-Backbone interact. energy: -2.384 local terms energy: -198.657039 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -587.301723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.301723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.301723 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -173.719 Base-Backbone interact. energy: -1.993 local terms energy: -203.201662 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -23.626 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: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -541.716663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.716663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.716663 (E_RNA) where: Base-Base interactions energy: -367.163 where: short stacking energy: -147.504 Base-Backbone interact. energy: -1.112 local terms energy: -173.441239 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -28.873 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: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -462.087011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.087011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.087011 (E_RNA) where: Base-Base interactions energy: -310.168 where: short stacking energy: -126.303 Base-Backbone interact. energy: 4.515 local terms energy: -156.434714 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -326.690927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.690927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.690927 (E_RNA) where: Base-Base interactions energy: -168.732 where: short stacking energy: -97.005 Base-Backbone interact. energy: 4.514 local terms energy: -162.472724 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -268.960855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.960855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.960855 (E_RNA) where: Base-Base interactions energy: -127.970 where: short stacking energy: -72.997 Base-Backbone interact. energy: -0.145 local terms energy: -140.846030 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -2.302 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: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -850.899618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.899618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.899618 (E_RNA) where: Base-Base interactions energy: -589.927 where: short stacking energy: -256.025 Base-Backbone interact. energy: -1.949 local terms energy: -259.023168 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -72.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -821.118677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.118677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.118677 (E_RNA) where: Base-Base interactions energy: -571.411 where: short stacking energy: -237.046 Base-Backbone interact. energy: -0.726 local terms energy: -248.981774 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -67.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -795.433919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.433919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.433919 (E_RNA) where: Base-Base interactions energy: -560.227 where: short stacking energy: -241.290 Base-Backbone interact. energy: -0.467 local terms energy: -234.739865 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -65.310 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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -717.443286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.443286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.443286 (E_RNA) where: Base-Base interactions energy: -474.688 where: short stacking energy: -212.089 Base-Backbone interact. energy: 0.864 local terms energy: -243.618533 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -54.289 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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -617.046253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.046253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.046253 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -190.159 Base-Backbone interact. energy: 1.246 local terms energy: -201.337599 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -576.521889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.521889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.521889 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.622 local terms energy: -205.760806 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -37.860 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: 159 Temperature: 1.200000 Total energy: -588.481748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.481748 (E_RNA) where: Base-Base interactions energy: -385.779 where: short stacking energy: -175.529 Base-Backbone interact. energy: -0.874 local terms energy: -201.828450 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -480.303894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.303894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.303894 (E_RNA) where: Base-Base interactions energy: -305.572 where: short stacking energy: -129.652 Base-Backbone interact. energy: -0.662 local terms energy: -174.070042 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -309.243464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.243464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.243464 (E_RNA) where: Base-Base interactions energy: -163.890 where: short stacking energy: -82.048 Base-Backbone interact. energy: -0.385 local terms energy: -144.968795 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -3.813 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: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -288.489945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.489945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.489945 (E_RNA) where: Base-Base interactions energy: -137.447 where: short stacking energy: -81.925 Base-Backbone interact. energy: -1.116 local terms energy: -149.927169 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: 1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -840.659895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.659895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.659895 (E_RNA) where: Base-Base interactions energy: -583.583 where: short stacking energy: -232.863 Base-Backbone interact. energy: -1.357 local terms energy: -255.720521 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -67.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -832.096700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.096700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.096700 (E_RNA) where: Base-Base interactions energy: -566.245 where: short stacking energy: -254.952 Base-Backbone interact. energy: -0.810 local terms energy: -265.042080 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -73.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -774.540412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.540412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.540412 (E_RNA) where: Base-Base interactions energy: -523.154 where: short stacking energy: -232.354 Base-Backbone interact. energy: -0.265 local terms energy: -251.121307 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -67.450 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -732.992011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.992011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.992011 (E_RNA) where: Base-Base interactions energy: -507.152 where: short stacking energy: -209.915 Base-Backbone interact. energy: -1.138 local terms energy: -224.702052 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -54.399 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -643.005946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.005946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.005946 (E_RNA) where: Base-Base interactions energy: -447.649 where: short stacking energy: -194.696 Base-Backbone interact. energy: -1.006 local terms energy: -194.351413 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -610.146133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.146133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.146133 (E_RNA) where: Base-Base interactions energy: -407.017 where: short stacking energy: -164.353 Base-Backbone interact. energy: -1.064 local terms energy: -202.064924 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -568.937007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.937007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.937007 (E_RNA) where: Base-Base interactions energy: -368.994 where: short stacking energy: -169.731 Base-Backbone interact. energy: -1.211 local terms energy: -198.732258 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -445.895832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.895832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.895832 (E_RNA) where: Base-Base interactions energy: -265.125 where: short stacking energy: -108.634 Base-Backbone interact. energy: -0.266 local terms energy: -180.504644 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -315.779909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.779909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.779909 (E_RNA) where: Base-Base interactions energy: -157.091 where: short stacking energy: -90.216 Base-Backbone interact. energy: 0.117 local terms energy: -158.806264 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -7.554 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -247.272434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.272434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.272434 (E_RNA) where: Base-Base interactions energy: -123.058 where: short stacking energy: -58.848 Base-Backbone interact. energy: 0.014 local terms energy: -124.228538 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: 11.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -855.712637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.712637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.712637 (E_RNA) where: Base-Base interactions energy: -603.664 where: short stacking energy: -241.580 Base-Backbone interact. energy: -0.881 local terms energy: -251.167726 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -70.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -830.165972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.165972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.165972 (E_RNA) where: Base-Base interactions energy: -573.731 where: short stacking energy: -237.247 Base-Backbone interact. energy: -0.810 local terms energy: -255.624849 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -71.503 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: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -771.135948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.135948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.135948 (E_RNA) where: Base-Base interactions energy: -538.830 where: short stacking energy: -232.269 Base-Backbone interact. energy: -0.673 local terms energy: -231.632321 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -718.189164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.189164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.189164 (E_RNA) where: Base-Base interactions energy: -473.250 where: short stacking energy: -184.182 Base-Backbone interact. energy: -2.473 local terms energy: -242.465420 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -613.906264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.906264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.906264 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -175.381 Base-Backbone interact. energy: -0.929 local terms energy: -173.645878 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -624.646702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.646702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.646702 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -177.605 Base-Backbone interact. energy: -1.124 local terms energy: -215.330100 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -573.743085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.743085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743085 (E_RNA) where: Base-Base interactions energy: -384.025 where: short stacking energy: -159.338 Base-Backbone interact. energy: 0.573 local terms energy: -190.291538 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -461.018768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.018768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.018768 (E_RNA) where: Base-Base interactions energy: -278.340 where: short stacking energy: -130.222 Base-Backbone interact. energy: -1.617 local terms energy: -181.061294 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -369.463898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.463898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.463898 (E_RNA) where: Base-Base interactions energy: -202.960 where: short stacking energy: -99.637 Base-Backbone interact. energy: 0.802 local terms energy: -167.305879 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -277.302121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.302121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.302121 (E_RNA) where: Base-Base interactions energy: -147.418 where: short stacking energy: -91.575 Base-Backbone interact. energy: 0.988 local terms energy: -130.871331 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -1.017 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: 162 Temperature: 0.900000 Total energy: -864.502033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.502033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.502033 (E_RNA) where: Base-Base interactions energy: -596.682 where: short stacking energy: -233.653 Base-Backbone interact. energy: -1.435 local terms energy: -266.385130 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -71.893 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -808.967171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.967171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.967171 (E_RNA) where: Base-Base interactions energy: -556.459 where: short stacking energy: -221.955 Base-Backbone interact. energy: -1.321 local terms energy: -251.186800 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -67.950 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -783.977223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.977223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.977223 (E_RNA) where: Base-Base interactions energy: -542.544 where: short stacking energy: -229.736 Base-Backbone interact. energy: -0.866 local terms energy: -240.567273 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -787.709317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.709317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.709317 (E_RNA) where: Base-Base interactions energy: -551.897 where: short stacking energy: -228.441 Base-Backbone interact. energy: -1.007 local terms energy: -234.805599 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -28.017 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: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -692.471024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.471024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.471024 (E_RNA) where: Base-Base interactions energy: -464.017 where: short stacking energy: -197.506 Base-Backbone interact. energy: -0.585 local terms energy: -227.869169 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -57.187 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: 162 Temperature: 1.150000 Total energy: -584.739890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.739890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739890 (E_RNA) where: Base-Base interactions energy: -409.707 where: short stacking energy: -172.831 Base-Backbone interact. energy: -1.207 local terms energy: -173.825498 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -32.374 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: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -586.216420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216420 (E_RNA) where: Base-Base interactions energy: -384.544 where: short stacking energy: -171.192 Base-Backbone interact. energy: -2.122 local terms energy: -199.550510 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -442.491392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.491392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.491392 (E_RNA) where: Base-Base interactions energy: -277.014 where: short stacking energy: -109.159 Base-Backbone interact. energy: -0.757 local terms energy: -164.720296 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -321.862081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.862081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.862081 (E_RNA) where: Base-Base interactions energy: -162.436 where: short stacking energy: -96.482 Base-Backbone interact. energy: 2.093 local terms energy: -161.519375 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -5.997 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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -308.832510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.832510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.832510 (E_RNA) where: Base-Base interactions energy: -142.758 where: short stacking energy: -85.521 Base-Backbone interact. energy: -0.417 local terms energy: -165.658094 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -845.119193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.119193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.119193 (E_RNA) where: Base-Base interactions energy: -577.530 where: short stacking energy: -245.925 Base-Backbone interact. energy: -1.567 local terms energy: -266.022562 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -44.663 tors. eta vs tors. theta energy: -73.401 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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -820.754211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.754211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.754211 (E_RNA) where: Base-Base interactions energy: -574.444 where: short stacking energy: -253.620 Base-Backbone interact. energy: -0.751 local terms energy: -245.558927 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -68.803 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: 163 Temperature: 1.000000 Total energy: -765.064249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.064249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.064249 (E_RNA) where: Base-Base interactions energy: -507.323 where: short stacking energy: -239.229 Base-Backbone interact. energy: -1.180 local terms energy: -256.561881 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -66.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -752.339906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.339906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.339906 (E_RNA) where: Base-Base interactions energy: -508.821 where: short stacking energy: -198.524 Base-Backbone interact. energy: -1.683 local terms energy: -241.835705 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -65.011 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -712.402679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.402679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.402679 (E_RNA) where: Base-Base interactions energy: -473.743 where: short stacking energy: -226.124 Base-Backbone interact. energy: -0.210 local terms energy: -238.450116 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -59.963 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -59.821 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -596.056162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.056162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056162 (E_RNA) where: Base-Base interactions energy: -400.101 where: short stacking energy: -181.574 Base-Backbone interact. energy: 0.280 local terms energy: -196.234775 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -546.291606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.291606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.291606 (E_RNA) where: Base-Base interactions energy: -360.242 where: short stacking energy: -175.998 Base-Backbone interact. energy: 0.099 local terms energy: -186.149221 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -329.328840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.328840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.328840 (E_RNA) where: Base-Base interactions energy: -177.751 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.688 local terms energy: -150.890212 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -11.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -378.589877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.589877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.589877 (E_RNA) where: Base-Base interactions energy: -214.872 where: short stacking energy: -108.266 Base-Backbone interact. energy: -1.186 local terms energy: -162.531782 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -282.060460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.060460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.060460 (E_RNA) where: Base-Base interactions energy: -136.169 where: short stacking energy: -80.432 Base-Backbone interact. energy: -0.116 local terms energy: -145.776084 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -2.083 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -827.709143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.709143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.709143 (E_RNA) where: Base-Base interactions energy: -580.903 where: short stacking energy: -238.625 Base-Backbone interact. energy: -1.455 local terms energy: -245.351636 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -66.118 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -838.144703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.144703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.144703 (E_RNA) where: Base-Base interactions energy: -585.234 where: short stacking energy: -244.294 Base-Backbone interact. energy: -1.354 local terms energy: -251.556264 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -79.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -760.545535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.545535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.545535 (E_RNA) where: Base-Base interactions energy: -538.635 where: short stacking energy: -220.833 Base-Backbone interact. energy: -1.947 local terms energy: -219.963735 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -57.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -734.379554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.379554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.379554 (E_RNA) where: Base-Base interactions energy: -501.094 where: short stacking energy: -227.120 Base-Backbone interact. energy: -0.273 local terms energy: -233.012334 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -63.608 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: 164 Temperature: 1.100000 Total energy: -675.761520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.761520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.761520 (E_RNA) where: Base-Base interactions energy: -465.897 where: short stacking energy: -198.529 Base-Backbone interact. energy: -2.073 local terms energy: -207.791418 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -54.901 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -585.215658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.215658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.215658 (E_RNA) where: Base-Base interactions energy: -380.665 where: short stacking energy: -169.703 Base-Backbone interact. energy: -1.061 local terms energy: -203.489217 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -528.216878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.216878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.216878 (E_RNA) where: Base-Base interactions energy: -348.311 where: short stacking energy: -150.042 Base-Backbone interact. energy: -1.920 local terms energy: -177.986552 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -37.002 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -348.075903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.075903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.075903 (E_RNA) where: Base-Base interactions energy: -200.045 where: short stacking energy: -113.925 Base-Backbone interact. energy: -0.096 local terms energy: -147.934295 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -9.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -366.639292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.639292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.639292 (E_RNA) where: Base-Base interactions energy: -210.890 where: short stacking energy: -108.793 Base-Backbone interact. energy: -1.575 local terms energy: -154.173839 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -212.979738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.979738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.979738 (E_RNA) where: Base-Base interactions energy: -80.885 where: short stacking energy: -59.864 Base-Backbone interact. energy: 2.672 local terms energy: -134.766363 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: 8.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -823.806147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.806147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.806147 (E_RNA) where: Base-Base interactions energy: -563.867 where: short stacking energy: -249.623 Base-Backbone interact. energy: -1.450 local terms energy: -258.488966 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -48.398 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -846.017798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.017798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.017798 (E_RNA) where: Base-Base interactions energy: -598.982 where: short stacking energy: -248.919 Base-Backbone interact. energy: -0.133 local terms energy: -246.902244 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -72.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -781.841607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.841607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.841607 (E_RNA) where: Base-Base interactions energy: -518.231 where: short stacking energy: -215.380 Base-Backbone interact. energy: -2.661 local terms energy: -260.949560 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -66.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -733.210785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.210785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.210785 (E_RNA) where: Base-Base interactions energy: -504.910 where: short stacking energy: -220.756 Base-Backbone interact. energy: 1.114 local terms energy: -229.414574 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -61.885 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -691.675776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.675776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.675776 (E_RNA) where: Base-Base interactions energy: -467.458 where: short stacking energy: -207.641 Base-Backbone interact. energy: -0.580 local terms energy: -223.637187 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -545.148496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.148496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.148496 (E_RNA) where: Base-Base interactions energy: -357.817 where: short stacking energy: -155.230 Base-Backbone interact. energy: -1.720 local terms energy: -185.611223 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -523.631688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.631688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.631688 (E_RNA) where: Base-Base interactions energy: -335.705 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.571 local terms energy: -187.354769 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -467.581841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.581841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.581841 (E_RNA) where: Base-Base interactions energy: -286.764 where: short stacking energy: -146.919 Base-Backbone interact. energy: 0.036 local terms energy: -180.854027 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -302.379638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.379638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.379638 (E_RNA) where: Base-Base interactions energy: -165.295 where: short stacking energy: -79.101 Base-Backbone interact. energy: -0.616 local terms energy: -136.468481 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: 5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -231.320846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.320846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.320846 (E_RNA) where: Base-Base interactions energy: -96.979 where: short stacking energy: -69.515 Base-Backbone interact. energy: 1.829 local terms energy: -136.170652 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: 4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -865.945774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.945774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.945774 (E_RNA) where: Base-Base interactions energy: -604.275 where: short stacking energy: -238.387 Base-Backbone interact. energy: -0.711 local terms energy: -260.958885 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -72.807 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -825.275296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.275296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.275296 (E_RNA) where: Base-Base interactions energy: -577.538 where: short stacking energy: -247.827 Base-Backbone interact. energy: -1.424 local terms energy: -246.313179 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -71.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -778.418308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.418308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.418308 (E_RNA) where: Base-Base interactions energy: -529.897 where: short stacking energy: -223.951 Base-Backbone interact. energy: -0.194 local terms energy: -248.327469 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -57.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -774.368794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.368794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.368794 (E_RNA) where: Base-Base interactions energy: -528.468 where: short stacking energy: -220.196 Base-Backbone interact. energy: -0.525 local terms energy: -245.375879 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -67.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -667.409431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.409431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.409431 (E_RNA) where: Base-Base interactions energy: -455.167 where: short stacking energy: -197.420 Base-Backbone interact. energy: -0.047 local terms energy: -212.195605 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -48.307 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: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -587.170308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.170308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.170308 (E_RNA) where: Base-Base interactions energy: -384.228 where: short stacking energy: -173.498 Base-Backbone interact. energy: -1.369 local terms energy: -201.573094 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -538.611648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.611648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.611648 (E_RNA) where: Base-Base interactions energy: -348.188 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.347 local terms energy: -190.076442 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -415.365492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.365492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.365492 (E_RNA) where: Base-Base interactions energy: -253.675 where: short stacking energy: -127.717 Base-Backbone interact. energy: 0.176 local terms energy: -161.866767 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -343.940568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.940568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.940568 (E_RNA) where: Base-Base interactions energy: -196.830 where: short stacking energy: -96.003 Base-Backbone interact. energy: -1.342 local terms energy: -145.767971 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -11.629 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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -229.713410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.713410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.713410 (E_RNA) where: Base-Base interactions energy: -105.500 where: short stacking energy: -64.940 Base-Backbone interact. energy: 3.567 local terms energy: -127.780343 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: 3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -856.261986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.261986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.261986 (E_RNA) where: Base-Base interactions energy: -593.082 where: short stacking energy: -252.177 Base-Backbone interact. energy: 0.026 local terms energy: -263.205584 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -41.467 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: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -819.709474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.709474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.709474 (E_RNA) where: Base-Base interactions energy: -561.963 where: short stacking energy: -232.982 Base-Backbone interact. energy: -0.535 local terms energy: -257.211327 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -767.636454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.636454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.636454 (E_RNA) where: Base-Base interactions energy: -536.681 where: short stacking energy: -223.619 Base-Backbone interact. energy: -1.641 local terms energy: -229.315023 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -767.273977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.273977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.273977 (E_RNA) where: Base-Base interactions energy: -537.915 where: short stacking energy: -228.095 Base-Backbone interact. energy: 1.179 local terms energy: -230.538178 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -59.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -678.229190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.229190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.229190 (E_RNA) where: Base-Base interactions energy: -452.829 where: short stacking energy: -193.192 Base-Backbone interact. energy: 0.635 local terms energy: -226.034773 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -55.332 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: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -601.239513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.239513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.239513 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -187.388 Base-Backbone interact. energy: -1.571 local terms energy: -205.039689 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -547.052897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.052897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.052897 (E_RNA) where: Base-Base interactions energy: -357.068 where: short stacking energy: -152.312 Base-Backbone interact. energy: 0.968 local terms energy: -190.952692 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -400.612670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.612670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.612670 (E_RNA) where: Base-Base interactions energy: -233.506 where: short stacking energy: -107.333 Base-Backbone interact. energy: -1.299 local terms energy: -165.808246 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -298.934768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.934768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.934768 (E_RNA) where: Base-Base interactions energy: -155.449 where: short stacking energy: -93.292 Base-Backbone interact. energy: -0.468 local terms energy: -143.017641 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -205.335589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.335589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.335589 (E_RNA) where: Base-Base interactions energy: -80.418 where: short stacking energy: -59.518 Base-Backbone interact. energy: 0.468 local terms energy: -125.385529 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: 12.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -840.538023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.538023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.538023 (E_RNA) where: Base-Base interactions energy: -581.426 where: short stacking energy: -254.791 Base-Backbone interact. energy: 0.036 local terms energy: -259.147627 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -76.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -825.925488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.925488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.925488 (E_RNA) where: Base-Base interactions energy: -564.599 where: short stacking energy: -238.470 Base-Backbone interact. energy: -0.448 local terms energy: -260.878203 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -71.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -778.854718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.854718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.854718 (E_RNA) where: Base-Base interactions energy: -530.803 where: short stacking energy: -208.164 Base-Backbone interact. energy: -1.592 local terms energy: -246.459238 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -64.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -728.980691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.980691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.980691 (E_RNA) where: Base-Base interactions energy: -508.521 where: short stacking energy: -210.790 Base-Backbone interact. energy: -0.505 local terms energy: -219.954492 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -729.599040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.599040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.599040 (E_RNA) where: Base-Base interactions energy: -504.407 where: short stacking energy: -222.059 Base-Backbone interact. energy: 1.484 local terms energy: -226.675752 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -611.662675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.662675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.662675 (E_RNA) where: Base-Base interactions energy: -402.793 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.607 local terms energy: -208.263476 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -43.806 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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -523.484352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.484352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.484352 (E_RNA) where: Base-Base interactions energy: -343.671 where: short stacking energy: -138.625 Base-Backbone interact. energy: 1.496 local terms energy: -181.309191 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -415.504877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.504877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.504877 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -131.819 Base-Backbone interact. energy: -1.613 local terms energy: -171.997884 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -312.873909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.873909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.873909 (E_RNA) where: Base-Base interactions energy: -172.239 where: short stacking energy: -94.372 Base-Backbone interact. energy: 0.150 local terms energy: -140.785006 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -25.378 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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -231.042759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.042759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.042759 (E_RNA) where: Base-Base interactions energy: -106.491 where: short stacking energy: -80.378 Base-Backbone interact. energy: 1.760 local terms energy: -126.311942 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: 5.377 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: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -831.502525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.502525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.502525 (E_RNA) where: Base-Base interactions energy: -569.090 where: short stacking energy: -239.767 Base-Backbone interact. energy: -1.322 local terms energy: -261.090458 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -75.154 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -813.307659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.307659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.307659 (E_RNA) where: Base-Base interactions energy: -585.379 where: short stacking energy: -241.558 Base-Backbone interact. energy: -1.361 local terms energy: -226.567821 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -71.313 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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -780.505330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.505330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.505330 (E_RNA) where: Base-Base interactions energy: -538.430 where: short stacking energy: -230.433 Base-Backbone interact. energy: -0.764 local terms energy: -241.312074 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -57.810 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -61.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -729.512110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.512110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.512110 (E_RNA) where: Base-Base interactions energy: -490.709 where: short stacking energy: -203.065 Base-Backbone interact. energy: -0.781 local terms energy: -238.021697 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -59.074 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: 169 Temperature: 1.100000 Total energy: -694.069385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.069385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.069385 (E_RNA) where: Base-Base interactions energy: -450.174 where: short stacking energy: -196.093 Base-Backbone interact. energy: -1.733 local terms energy: -242.161821 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -629.431190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.431190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.431190 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -198.241 Base-Backbone interact. energy: -0.477 local terms energy: -196.734281 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -511.470505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.470505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.470505 (E_RNA) where: Base-Base interactions energy: -334.405 where: short stacking energy: -163.197 Base-Backbone interact. energy: 1.107 local terms energy: -178.172586 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -35.820 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: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -408.453997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.453997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.453997 (E_RNA) where: Base-Base interactions energy: -233.585 where: short stacking energy: -111.237 Base-Backbone interact. energy: -0.450 local terms energy: -174.418917 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -336.296713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.296713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.296713 (E_RNA) where: Base-Base interactions energy: -187.354 where: short stacking energy: -97.643 Base-Backbone interact. energy: 0.453 local terms energy: -149.395663 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -205.303988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.303988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.303988 (E_RNA) where: Base-Base interactions energy: -72.138 where: short stacking energy: -51.716 Base-Backbone interact. energy: 1.421 local terms energy: -134.587131 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -849.577157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.577157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.577157 (E_RNA) where: Base-Base interactions energy: -585.312 where: short stacking energy: -249.216 Base-Backbone interact. energy: -1.243 local terms energy: -263.022257 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -40.007 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -829.024052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.024052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.024052 (E_RNA) where: Base-Base interactions energy: -583.064 where: short stacking energy: -249.142 Base-Backbone interact. energy: 0.605 local terms energy: -246.565197 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -74.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -777.291313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.291313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.291313 (E_RNA) where: Base-Base interactions energy: -549.732 where: short stacking energy: -220.288 Base-Backbone interact. energy: -0.794 local terms energy: -226.764743 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -60.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -727.567401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.567401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.567401 (E_RNA) where: Base-Base interactions energy: -492.505 where: short stacking energy: -217.354 Base-Backbone interact. energy: -0.367 local terms energy: -234.695261 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -60.998 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: 170 Temperature: 1.100000 Total energy: -707.105415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.105415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.105415 (E_RNA) where: Base-Base interactions energy: -482.696 where: short stacking energy: -214.766 Base-Backbone interact. energy: -0.324 local terms energy: -224.086054 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -67.313 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: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -622.874526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.874526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.874526 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -176.620 Base-Backbone interact. energy: 0.100 local terms energy: -214.779573 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -55.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -534.884858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.884858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.884858 (E_RNA) where: Base-Base interactions energy: -350.019 where: short stacking energy: -154.202 Base-Backbone interact. energy: 0.199 local terms energy: -185.064751 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -421.166257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.166257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.166257 (E_RNA) where: Base-Base interactions energy: -247.076 where: short stacking energy: -119.173 Base-Backbone interact. energy: -0.586 local terms energy: -173.504370 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -16.745 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: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -233.252072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.252072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.252072 (E_RNA) where: Base-Base interactions energy: -94.078 where: short stacking energy: -80.475 Base-Backbone interact. energy: -0.134 local terms energy: -139.039471 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -257.872940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.872940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.872940 (E_RNA) where: Base-Base interactions energy: -127.358 where: short stacking energy: -72.773 Base-Backbone interact. energy: -0.431 local terms energy: -130.083619 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -864.104671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.104671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.104671 (E_RNA) where: Base-Base interactions energy: -592.941 where: short stacking energy: -244.382 Base-Backbone interact. energy: -0.472 local terms energy: -270.691566 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -76.999 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -832.205287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.205287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.205287 (E_RNA) where: Base-Base interactions energy: -576.204 where: short stacking energy: -226.260 Base-Backbone interact. energy: 0.896 local terms energy: -256.897516 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -69.551 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -771.362302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.362302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.362302 (E_RNA) where: Base-Base interactions energy: -531.564 where: short stacking energy: -230.623 Base-Backbone interact. energy: -0.902 local terms energy: -238.896457 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -61.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -709.467983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.467983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.467983 (E_RNA) where: Base-Base interactions energy: -473.423 where: short stacking energy: -211.042 Base-Backbone interact. energy: -0.410 local terms energy: -235.634601 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -66.111 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -717.316743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.316743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.316743 (E_RNA) where: Base-Base interactions energy: -488.902 where: short stacking energy: -212.332 Base-Backbone interact. energy: 0.286 local terms energy: -228.700308 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -64.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -584.356299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.356299 (E_RNA) where: Base-Base interactions energy: -370.040 where: short stacking energy: -175.906 Base-Backbone interact. energy: -0.476 local terms energy: -213.839623 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -547.933982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.933982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.933982 (E_RNA) where: Base-Base interactions energy: -366.258 where: short stacking energy: -160.525 Base-Backbone interact. energy: 1.476 local terms energy: -183.152610 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -380.517445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.517445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.517445 (E_RNA) where: Base-Base interactions energy: -216.278 where: short stacking energy: -109.119 Base-Backbone interact. energy: -1.240 local terms energy: -162.999000 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -217.926420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.926420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.926420 (E_RNA) where: Base-Base interactions energy: -67.269 where: short stacking energy: -68.420 Base-Backbone interact. energy: 0.696 local terms energy: -151.353383 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: 7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -275.660035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.660035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.660035 (E_RNA) where: Base-Base interactions energy: -136.553 where: short stacking energy: -78.829 Base-Backbone interact. energy: -0.427 local terms energy: -138.680374 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: 4.976 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: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -845.687106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.687106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.687106 (E_RNA) where: Base-Base interactions energy: -583.933 where: short stacking energy: -249.822 Base-Backbone interact. energy: -1.358 local terms energy: -260.395789 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -74.183 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -831.851565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.851565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.851565 (E_RNA) where: Base-Base interactions energy: -577.306 where: short stacking energy: -242.413 Base-Backbone interact. energy: -1.425 local terms energy: -253.120189 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -789.230107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.230107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.230107 (E_RNA) where: Base-Base interactions energy: -528.857 where: short stacking energy: -219.010 Base-Backbone interact. energy: -1.391 local terms energy: -258.982388 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -68.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -732.324317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.324317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.324317 (E_RNA) where: Base-Base interactions energy: -481.844 where: short stacking energy: -224.647 Base-Backbone interact. energy: -0.219 local terms energy: -250.261042 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -71.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -693.905160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.905160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.905160 (E_RNA) where: Base-Base interactions energy: -469.692 where: short stacking energy: -203.089 Base-Backbone interact. energy: -0.938 local terms energy: -223.275093 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -55.170 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -558.328367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.328367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.328367 (E_RNA) where: Base-Base interactions energy: -365.956 where: short stacking energy: -136.034 Base-Backbone interact. energy: -1.182 local terms energy: -191.190448 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -542.231091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.231091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.231091 (E_RNA) where: Base-Base interactions energy: -361.890 where: short stacking energy: -164.156 Base-Backbone interact. energy: -1.313 local terms energy: -179.027319 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -386.462677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.462677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.462677 (E_RNA) where: Base-Base interactions energy: -230.652 where: short stacking energy: -116.611 Base-Backbone interact. energy: -0.583 local terms energy: -155.227825 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -24.810 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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -291.945378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.945378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.945378 (E_RNA) where: Base-Base interactions energy: -160.777 where: short stacking energy: -89.298 Base-Backbone interact. energy: -0.607 local terms energy: -130.561729 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -205.832528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.832528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.832528 (E_RNA) where: Base-Base interactions energy: -70.410 where: short stacking energy: -61.613 Base-Backbone interact. energy: 0.064 local terms energy: -135.486578 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: 10.882 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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -841.670308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.670308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.670308 (E_RNA) where: Base-Base interactions energy: -590.653 where: short stacking energy: -240.638 Base-Backbone interact. energy: -0.324 local terms energy: -250.693622 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -72.276 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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -761.142177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.142177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.142177 (E_RNA) where: Base-Base interactions energy: -521.192 where: short stacking energy: -212.001 Base-Backbone interact. energy: 0.180 local terms energy: -240.129549 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -784.642150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.642150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.642150 (E_RNA) where: Base-Base interactions energy: -531.792 where: short stacking energy: -239.471 Base-Backbone interact. energy: -0.422 local terms energy: -252.428891 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -75.939 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: 173 Temperature: 1.050000 Total energy: -703.619897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.619897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.619897 (E_RNA) where: Base-Base interactions energy: -473.799 where: short stacking energy: -205.237 Base-Backbone interact. energy: -0.930 local terms energy: -228.891161 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -63.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -700.214103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.214103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.214103 (E_RNA) where: Base-Base interactions energy: -479.349 where: short stacking energy: -193.086 Base-Backbone interact. energy: 0.035 local terms energy: -220.899838 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -59.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -584.991231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.991231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.991231 (E_RNA) where: Base-Base interactions energy: -396.318 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.491 local terms energy: -188.181966 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -37.408 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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -527.149006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.149006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.149006 (E_RNA) where: Base-Base interactions energy: -344.453 where: short stacking energy: -159.423 Base-Backbone interact. energy: -1.545 local terms energy: -181.150392 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -37.527 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: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -359.994540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.994540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.994540 (E_RNA) where: Base-Base interactions energy: -182.776 where: short stacking energy: -84.297 Base-Backbone interact. energy: -1.149 local terms energy: -176.068881 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: 1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -295.855000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.855000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.855000 (E_RNA) where: Base-Base interactions energy: -157.977 where: short stacking energy: -87.585 Base-Backbone interact. energy: 4.736 local terms energy: -142.613980 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -213.451610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.451610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.451610 (E_RNA) where: Base-Base interactions energy: -70.494 where: short stacking energy: -74.372 Base-Backbone interact. energy: -0.151 local terms energy: -142.807289 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -1.173 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: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -849.351036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.351036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.351036 (E_RNA) where: Base-Base interactions energy: -591.135 where: short stacking energy: -245.053 Base-Backbone interact. energy: -0.426 local terms energy: -257.790710 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -74.629 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: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -805.485164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.485164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.485164 (E_RNA) where: Base-Base interactions energy: -553.607 where: short stacking energy: -237.692 Base-Backbone interact. energy: -2.256 local terms energy: -249.621523 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -69.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -781.795372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.795372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.795372 (E_RNA) where: Base-Base interactions energy: -537.262 where: short stacking energy: -240.276 Base-Backbone interact. energy: -1.838 local terms energy: -242.695644 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -711.211920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.211920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.211920 (E_RNA) where: Base-Base interactions energy: -492.229 where: short stacking energy: -211.384 Base-Backbone interact. energy: -1.039 local terms energy: -217.943699 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -60.200 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: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -685.543362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.543362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.543362 (E_RNA) where: Base-Base interactions energy: -458.271 where: short stacking energy: -206.757 Base-Backbone interact. energy: -0.388 local terms energy: -226.884560 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -60.269 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: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -613.531495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.531495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.531495 (E_RNA) where: Base-Base interactions energy: -404.248 where: short stacking energy: -187.083 Base-Backbone interact. energy: -0.879 local terms energy: -208.405106 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -548.464188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.464188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.464188 (E_RNA) where: Base-Base interactions energy: -344.282 where: short stacking energy: -173.400 Base-Backbone interact. energy: -1.021 local terms energy: -203.161507 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -42.633 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: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -359.307380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.307380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.307380 (E_RNA) where: Base-Base interactions energy: -199.292 where: short stacking energy: -94.549 Base-Backbone interact. energy: -0.619 local terms energy: -159.395916 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -361.030419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.030419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.030419 (E_RNA) where: Base-Base interactions energy: -202.589 where: short stacking energy: -95.589 Base-Backbone interact. energy: -0.066 local terms energy: -158.375184 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -11.018 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: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -210.145980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.145980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.145980 (E_RNA) where: Base-Base interactions energy: -59.970 where: short stacking energy: -31.015 Base-Backbone interact. energy: -1.567 local terms energy: -148.609542 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: 11.832 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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -858.563102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.563102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.563102 (E_RNA) where: Base-Base interactions energy: -602.250 where: short stacking energy: -249.679 Base-Backbone interact. energy: -1.169 local terms energy: -255.143617 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -73.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -796.603520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.603520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.603520 (E_RNA) where: Base-Base interactions energy: -542.908 where: short stacking energy: -236.328 Base-Backbone interact. energy: -1.112 local terms energy: -252.583633 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -71.962 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: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -796.310932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.310932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.310932 (E_RNA) where: Base-Base interactions energy: -547.356 where: short stacking energy: -235.713 Base-Backbone interact. energy: -2.523 local terms energy: -246.431744 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -69.574 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -711.397170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.397170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.397170 (E_RNA) where: Base-Base interactions energy: -472.126 where: short stacking energy: -213.351 Base-Backbone interact. energy: -0.492 local terms energy: -238.779572 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -65.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -715.062960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.062960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.062960 (E_RNA) where: Base-Base interactions energy: -501.399 where: short stacking energy: -219.735 Base-Backbone interact. energy: -0.577 local terms energy: -213.087109 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -53.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -541.501395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.501395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.501395 (E_RNA) where: Base-Base interactions energy: -350.212 where: short stacking energy: -169.143 Base-Backbone interact. energy: -1.739 local terms energy: -189.550574 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -36.629 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -572.136616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.136616 (E_RNA) where: Base-Base interactions energy: -378.139 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.761 local terms energy: -193.236793 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -41.496 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: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -392.613253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.613253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.613253 (E_RNA) where: Base-Base interactions energy: -228.667 where: short stacking energy: -127.195 Base-Backbone interact. energy: 2.370 local terms energy: -166.316073 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -13.085 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -365.562785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.562785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.562785 (E_RNA) where: Base-Base interactions energy: -205.583 where: short stacking energy: -104.552 Base-Backbone interact. energy: -0.606 local terms energy: -159.373570 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -220.395434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.395434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.395434 (E_RNA) where: Base-Base interactions energy: -86.758 where: short stacking energy: -59.679 Base-Backbone interact. energy: -1.062 local terms energy: -132.575480 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: 6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -844.036885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.036885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.036885 (E_RNA) where: Base-Base interactions energy: -591.471 where: short stacking energy: -248.264 Base-Backbone interact. energy: -0.775 local terms energy: -251.790581 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -77.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -782.068696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.068696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.068696 (E_RNA) where: Base-Base interactions energy: -547.419 where: short stacking energy: -228.442 Base-Backbone interact. energy: -0.791 local terms energy: -233.858917 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -61.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -776.293539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.293539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.293539 (E_RNA) where: Base-Base interactions energy: -542.527 where: short stacking energy: -233.202 Base-Backbone interact. energy: -1.471 local terms energy: -232.295259 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -704.013678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.013678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.013678 (E_RNA) where: Base-Base interactions energy: -484.180 where: short stacking energy: -205.630 Base-Backbone interact. energy: -0.821 local terms energy: -219.013366 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -686.161729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.161729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.161729 (E_RNA) where: Base-Base interactions energy: -453.808 where: short stacking energy: -199.484 Base-Backbone interact. energy: -0.830 local terms energy: -231.523475 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -547.237112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.237112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.237112 (E_RNA) where: Base-Base interactions energy: -368.877 where: short stacking energy: -153.095 Base-Backbone interact. energy: 0.899 local terms energy: -179.258639 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -32.693 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: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -554.667748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.667748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667748 (E_RNA) where: Base-Base interactions energy: -361.039 where: short stacking energy: -158.962 Base-Backbone interact. energy: -1.278 local terms energy: -192.349951 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -390.011238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.011238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.011238 (E_RNA) where: Base-Base interactions energy: -212.066 where: short stacking energy: -107.665 Base-Backbone interact. energy: -0.134 local terms energy: -177.811836 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -21.332 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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -300.956710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.956710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.956710 (E_RNA) where: Base-Base interactions energy: -161.873 where: short stacking energy: -92.401 Base-Backbone interact. energy: -2.734 local terms energy: -136.349699 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -205.643322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.643322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.643322 (E_RNA) where: Base-Base interactions energy: -82.619 where: short stacking energy: -53.896 Base-Backbone interact. energy: 0.595 local terms energy: -123.619321 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: 1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -846.045351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.045351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.045351 (E_RNA) where: Base-Base interactions energy: -592.312 where: short stacking energy: -244.559 Base-Backbone interact. energy: -1.794 local terms energy: -251.938902 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -76.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -797.696809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.696809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.696809 (E_RNA) where: Base-Base interactions energy: -551.854 where: short stacking energy: -224.209 Base-Backbone interact. energy: 0.299 local terms energy: -246.142091 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -764.709561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.709561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.709561 (E_RNA) where: Base-Base interactions energy: -530.890 where: short stacking energy: -220.157 Base-Backbone interact. energy: -1.086 local terms energy: -232.733521 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -62.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -690.524159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.524159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.524159 (E_RNA) where: Base-Base interactions energy: -467.480 where: short stacking energy: -199.205 Base-Backbone interact. energy: -1.904 local terms energy: -221.140625 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -700.853261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.853261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.853261 (E_RNA) where: Base-Base interactions energy: -490.374 where: short stacking energy: -204.380 Base-Backbone interact. energy: -2.153 local terms energy: -208.326778 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -621.183440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.183440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.183440 (E_RNA) where: Base-Base interactions energy: -405.015 where: short stacking energy: -168.299 Base-Backbone interact. energy: -1.330 local terms energy: -214.838354 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -519.096298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.096298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.096298 (E_RNA) where: Base-Base interactions energy: -325.970 where: short stacking energy: -146.662 Base-Backbone interact. energy: -1.217 local terms energy: -191.909409 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -32.523 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -402.220846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.220846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.220846 (E_RNA) where: Base-Base interactions energy: -242.496 where: short stacking energy: -121.190 Base-Backbone interact. energy: 1.579 local terms energy: -161.303868 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -295.837191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.837191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.837191 (E_RNA) where: Base-Base interactions energy: -155.125 where: short stacking energy: -88.258 Base-Backbone interact. energy: 0.257 local terms energy: -140.969885 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -191.044955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.044955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.044955 (E_RNA) where: Base-Base interactions energy: -72.364 where: short stacking energy: -62.704 Base-Backbone interact. energy: 1.791 local terms energy: -120.472523 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: 1.274 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: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -856.611552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.611552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.611552 (E_RNA) where: Base-Base interactions energy: -589.722 where: short stacking energy: -245.769 Base-Backbone interact. energy: -1.169 local terms energy: -265.720503 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -813.088407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.088407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.088407 (E_RNA) where: Base-Base interactions energy: -576.041 where: short stacking energy: -246.299 Base-Backbone interact. energy: 1.537 local terms energy: -238.584640 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -67.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -775.256326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.256326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.256326 (E_RNA) where: Base-Base interactions energy: -523.594 where: short stacking energy: -237.633 Base-Backbone interact. energy: 2.977 local terms energy: -254.639672 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -71.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -729.019683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.019683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.019683 (E_RNA) where: Base-Base interactions energy: -490.060 where: short stacking energy: -215.168 Base-Backbone interact. energy: 2.142 local terms energy: -241.101849 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -64.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -681.132327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.132327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.132327 (E_RNA) where: Base-Base interactions energy: -458.232 where: short stacking energy: -203.337 Base-Backbone interact. energy: 1.724 local terms energy: -224.623977 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -596.932352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.932352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.932352 (E_RNA) where: Base-Base interactions energy: -386.670 where: short stacking energy: -166.782 Base-Backbone interact. energy: -1.705 local terms energy: -208.557421 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -41.522 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: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -538.557484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.557484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557484 (E_RNA) where: Base-Base interactions energy: -314.843 where: short stacking energy: -172.843 Base-Backbone interact. energy: -0.851 local terms energy: -222.863358 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -44.984 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -385.189513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.189513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.189513 (E_RNA) where: Base-Base interactions energy: -223.221 where: short stacking energy: -121.694 Base-Backbone interact. energy: -0.250 local terms energy: -161.718663 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -20.236 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: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -285.367138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.367138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.367138 (E_RNA) where: Base-Base interactions energy: -141.417 where: short stacking energy: -79.212 Base-Backbone interact. energy: -1.441 local terms energy: -142.509489 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -268.012798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.012798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.012798 (E_RNA) where: Base-Base interactions energy: -119.706 where: short stacking energy: -80.478 Base-Backbone interact. energy: -1.170 local terms energy: -147.136760 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -842.298311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.298311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.298311 (E_RNA) where: Base-Base interactions energy: -583.392 where: short stacking energy: -240.621 Base-Backbone interact. energy: -0.750 local terms energy: -258.156169 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -74.796 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -805.796565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.796565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.796565 (E_RNA) where: Base-Base interactions energy: -552.337 where: short stacking energy: -242.967 Base-Backbone interact. energy: -1.190 local terms energy: -252.268833 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -69.841 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -755.477745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.477745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.477745 (E_RNA) where: Base-Base interactions energy: -522.705 where: short stacking energy: -209.285 Base-Backbone interact. energy: -1.560 local terms energy: -231.212605 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -65.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -736.582748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.582748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.582748 (E_RNA) where: Base-Base interactions energy: -492.388 where: short stacking energy: -215.811 Base-Backbone interact. energy: -1.372 local terms energy: -242.822570 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -65.885 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: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -675.823083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.823083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.823083 (E_RNA) where: Base-Base interactions energy: -465.008 where: short stacking energy: -189.645 Base-Backbone interact. energy: -0.340 local terms energy: -210.475040 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -590.584668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.584668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.584668 (E_RNA) where: Base-Base interactions energy: -387.543 where: short stacking energy: -177.362 Base-Backbone interact. energy: 0.451 local terms energy: -203.492919 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -532.096056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.096056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.096056 (E_RNA) where: Base-Base interactions energy: -335.446 where: short stacking energy: -185.235 Base-Backbone interact. energy: -0.929 local terms energy: -195.721574 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -44.516 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: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -414.761159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.761159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.761159 (E_RNA) where: Base-Base interactions energy: -236.500 where: short stacking energy: -111.150 Base-Backbone interact. energy: -0.322 local terms energy: -177.938457 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -336.148159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.148159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.148159 (E_RNA) where: Base-Base interactions energy: -194.744 where: short stacking energy: -107.461 Base-Backbone interact. energy: -1.717 local terms energy: -139.687955 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -268.295331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.295331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.295331 (E_RNA) where: Base-Base interactions energy: -139.258 where: short stacking energy: -78.144 Base-Backbone interact. energy: -1.408 local terms energy: -127.629971 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -0.837 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: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -848.216430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.216430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.216430 (E_RNA) where: Base-Base interactions energy: -587.242 where: short stacking energy: -237.944 Base-Backbone interact. energy: -0.144 local terms energy: -260.830345 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -73.449 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: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -791.923918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.923918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.923918 (E_RNA) where: Base-Base interactions energy: -555.490 where: short stacking energy: -247.857 Base-Backbone interact. energy: -0.426 local terms energy: -236.008391 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -67.228 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -770.710137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.710137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.710137 (E_RNA) where: Base-Base interactions energy: -535.764 where: short stacking energy: -233.200 Base-Backbone interact. energy: -0.584 local terms energy: -234.362827 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -64.821 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: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -750.005722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.005722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.005722 (E_RNA) where: Base-Base interactions energy: -516.402 where: short stacking energy: -218.495 Base-Backbone interact. energy: -1.041 local terms energy: -232.562850 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -691.146659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.146659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.146659 (E_RNA) where: Base-Base interactions energy: -459.396 where: short stacking energy: -199.017 Base-Backbone interact. energy: -1.105 local terms energy: -230.645546 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -58.459 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -58.848 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: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -592.234595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.234595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.234595 (E_RNA) where: Base-Base interactions energy: -389.240 where: short stacking energy: -171.657 Base-Backbone interact. energy: 0.412 local terms energy: -203.406394 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -502.744145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.744145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.744145 (E_RNA) where: Base-Base interactions energy: -330.751 where: short stacking energy: -164.227 Base-Backbone interact. energy: -1.855 local terms energy: -170.137829 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -390.254116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.254116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.254116 (E_RNA) where: Base-Base interactions energy: -241.089 where: short stacking energy: -123.634 Base-Backbone interact. energy: -1.745 local terms energy: -147.419501 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -338.664317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.664317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.664317 (E_RNA) where: Base-Base interactions energy: -165.712 where: short stacking energy: -108.700 Base-Backbone interact. energy: -0.886 local terms energy: -172.066630 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -282.380090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.380090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.380090 (E_RNA) where: Base-Base interactions energy: -134.036 where: short stacking energy: -67.658 Base-Backbone interact. energy: -1.678 local terms energy: -146.666264 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -825.039113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.039113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.039113 (E_RNA) where: Base-Base interactions energy: -564.667 where: short stacking energy: -233.981 Base-Backbone interact. energy: -0.134 local terms energy: -260.238120 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -42.618 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: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -807.367518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.367518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.367518 (E_RNA) where: Base-Base interactions energy: -549.714 where: short stacking energy: -250.393 Base-Backbone interact. energy: -0.882 local terms energy: -256.771721 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -73.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -796.191427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.191427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.191427 (E_RNA) where: Base-Base interactions energy: -558.180 where: short stacking energy: -231.049 Base-Backbone interact. energy: -0.159 local terms energy: -237.852058 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -64.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -760.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.726950 (E_RNA) where: Base-Base interactions energy: -513.486 where: short stacking energy: -233.599 Base-Backbone interact. energy: -0.827 local terms energy: -246.413506 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -62.855 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -686.662376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.662376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.662376 (E_RNA) where: Base-Base interactions energy: -496.609 where: short stacking energy: -202.418 Base-Backbone interact. energy: -0.334 local terms energy: -189.719413 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -17.625 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: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -567.220835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.220835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.220835 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.786 local terms energy: -188.320237 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -33.191 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: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -511.171450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.171450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.171450 (E_RNA) where: Base-Base interactions energy: -320.780 where: short stacking energy: -136.448 Base-Backbone interact. energy: -1.455 local terms energy: -188.936139 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -389.234501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.234501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.234501 (E_RNA) where: Base-Base interactions energy: -239.454 where: short stacking energy: -114.799 Base-Backbone interact. energy: 3.463 local terms energy: -153.243775 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -273.501827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.501827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.501827 (E_RNA) where: Base-Base interactions energy: -131.527 where: short stacking energy: -97.054 Base-Backbone interact. energy: -0.661 local terms energy: -141.314086 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -278.690976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.690976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.690976 (E_RNA) where: Base-Base interactions energy: -136.504 where: short stacking energy: -93.962 Base-Backbone interact. energy: -0.336 local terms energy: -141.851435 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -11.807 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: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -854.311274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.311274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.311274 (E_RNA) where: Base-Base interactions energy: -585.311 where: short stacking energy: -255.076 Base-Backbone interact. energy: -1.713 local terms energy: -267.287055 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -77.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -804.351593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.351593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.351593 (E_RNA) where: Base-Base interactions energy: -541.959 where: short stacking energy: -242.239 Base-Backbone interact. energy: -0.926 local terms energy: -261.466418 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -75.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -779.794783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.794783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.794783 (E_RNA) where: Base-Base interactions energy: -546.129 where: short stacking energy: -233.115 Base-Backbone interact. energy: 0.542 local terms energy: -234.207462 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -63.613 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: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -744.902153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.902153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.902153 (E_RNA) where: Base-Base interactions energy: -514.709 where: short stacking energy: -236.287 Base-Backbone interact. energy: 0.165 local terms energy: -230.358282 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -61.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -691.430463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.430463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.430463 (E_RNA) where: Base-Base interactions energy: -475.271 where: short stacking energy: -223.708 Base-Backbone interact. energy: 1.516 local terms energy: -217.675116 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -59.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -575.167438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.167438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.167438 (E_RNA) where: Base-Base interactions energy: -377.737 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.762 local terms energy: -196.668380 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -532.510069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.510069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.510069 (E_RNA) where: Base-Base interactions energy: -353.774 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.202 local terms energy: -178.533798 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -429.663099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.663099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.663099 (E_RNA) where: Base-Base interactions energy: -251.098 where: short stacking energy: -133.804 Base-Backbone interact. energy: -0.479 local terms energy: -178.086217 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -308.231080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.231080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.231080 (E_RNA) where: Base-Base interactions energy: -168.538 where: short stacking energy: -95.442 Base-Backbone interact. energy: -1.238 local terms energy: -138.455953 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: 2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -281.593788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.593788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.593788 (E_RNA) where: Base-Base interactions energy: -133.161 where: short stacking energy: -83.116 Base-Backbone interact. energy: -1.017 local terms energy: -147.415637 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -3.885 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: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -849.112804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.112804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.112804 (E_RNA) where: Base-Base interactions energy: -580.989 where: short stacking energy: -250.107 Base-Backbone interact. energy: -0.633 local terms energy: -267.490581 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -74.123 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: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -800.674809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.674809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.674809 (E_RNA) where: Base-Base interactions energy: -547.095 where: short stacking energy: -242.921 Base-Backbone interact. energy: -1.511 local terms energy: -252.068656 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -70.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -782.730166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.730166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.730166 (E_RNA) where: Base-Base interactions energy: -542.956 where: short stacking energy: -232.691 Base-Backbone interact. energy: -0.456 local terms energy: -239.317981 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -60.068 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: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -754.756112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.756112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.756112 (E_RNA) where: Base-Base interactions energy: -514.055 where: short stacking energy: -236.709 Base-Backbone interact. energy: 0.461 local terms energy: -241.162808 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -70.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -692.379996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.379996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.379996 (E_RNA) where: Base-Base interactions energy: -471.997 where: short stacking energy: -204.211 Base-Backbone interact. energy: -0.246 local terms energy: -220.137291 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -64.848 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: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -598.125980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.125980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.125980 (E_RNA) where: Base-Base interactions energy: -394.236 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.317 local terms energy: -203.572606 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -37.323 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: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -530.110944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.110944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.110944 (E_RNA) where: Base-Base interactions energy: -336.022 where: short stacking energy: -158.305 Base-Backbone interact. energy: -1.517 local terms energy: -192.571942 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -410.306560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.306560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.306560 (E_RNA) where: Base-Base interactions energy: -237.632 where: short stacking energy: -123.119 Base-Backbone interact. energy: 0.280 local terms energy: -172.954713 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -280.948957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.948957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.948957 (E_RNA) where: Base-Base interactions energy: -139.826 where: short stacking energy: -81.670 Base-Backbone interact. energy: 3.464 local terms energy: -144.587018 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -303.809406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.809406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.809406 (E_RNA) where: Base-Base interactions energy: -151.881 where: short stacking energy: -82.324 Base-Backbone interact. energy: 1.445 local terms energy: -153.373076 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -834.784101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.784101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.784101 (E_RNA) where: Base-Base interactions energy: -578.952 where: short stacking energy: -248.253 Base-Backbone interact. energy: -0.838 local terms energy: -254.994368 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -75.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -833.878250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.878250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.878250 (E_RNA) where: Base-Base interactions energy: -578.593 where: short stacking energy: -254.024 Base-Backbone interact. energy: -0.492 local terms energy: -254.794208 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -40.104 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -769.857103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.857103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.857103 (E_RNA) where: Base-Base interactions energy: -537.317 where: short stacking energy: -230.377 Base-Backbone interact. energy: -0.800 local terms energy: -231.739383 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -68.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -737.993828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.993828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.993828 (E_RNA) where: Base-Base interactions energy: -499.591 where: short stacking energy: -212.842 Base-Backbone interact. energy: -2.932 local terms energy: -235.470383 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -54.675 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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -699.984970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.984970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.984970 (E_RNA) where: Base-Base interactions energy: -468.721 where: short stacking energy: -195.808 Base-Backbone interact. energy: -2.540 local terms energy: -228.723520 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -602.835492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.835492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.835492 (E_RNA) where: Base-Base interactions energy: -385.861 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.739 local terms energy: -216.236203 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -47.536 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -530.129303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.129303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.129303 (E_RNA) where: Base-Base interactions energy: -337.983 where: short stacking energy: -148.318 Base-Backbone interact. energy: 0.273 local terms energy: -192.418630 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -34.975 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: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -393.158025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.158025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.158025 (E_RNA) where: Base-Base interactions energy: -241.361 where: short stacking energy: -102.051 Base-Backbone interact. energy: 0.013 local terms energy: -151.809254 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -9.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -310.414617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.414617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.414617 (E_RNA) where: Base-Base interactions energy: -153.756 where: short stacking energy: -82.234 Base-Backbone interact. energy: -0.903 local terms energy: -155.755867 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: 2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -258.422620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.422620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.422620 (E_RNA) where: Base-Base interactions energy: -120.486 where: short stacking energy: -72.591 Base-Backbone interact. energy: -3.244 local terms energy: -134.692257 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: 2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -831.568605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.568605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.568605 (E_RNA) where: Base-Base interactions energy: -571.844 where: short stacking energy: -258.690 Base-Backbone interact. energy: 1.729 local terms energy: -261.453436 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -77.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -823.024585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.024585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.024585 (E_RNA) where: Base-Base interactions energy: -561.263 where: short stacking energy: -236.570 Base-Backbone interact. energy: -0.077 local terms energy: -261.685126 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -75.602 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -761.329589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.329589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.329589 (E_RNA) where: Base-Base interactions energy: -516.631 where: short stacking energy: -215.790 Base-Backbone interact. energy: -1.614 local terms energy: -243.085340 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -63.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -734.682116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.682116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.682116 (E_RNA) where: Base-Base interactions energy: -497.686 where: short stacking energy: -219.173 Base-Backbone interact. energy: -0.040 local terms energy: -236.956589 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -59.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -718.797404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.797404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.797404 (E_RNA) where: Base-Base interactions energy: -492.155 where: short stacking energy: -208.652 Base-Backbone interact. energy: -1.870 local terms energy: -224.772182 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -31.642 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: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -610.411570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.411570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.411570 (E_RNA) where: Base-Base interactions energy: -406.887 where: short stacking energy: -186.559 Base-Backbone interact. energy: -0.551 local terms energy: -202.973864 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -520.907844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.907844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.907844 (E_RNA) where: Base-Base interactions energy: -343.973 where: short stacking energy: -151.960 Base-Backbone interact. energy: -1.122 local terms energy: -175.812713 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -406.480854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.480854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.480854 (E_RNA) where: Base-Base interactions energy: -252.948 where: short stacking energy: -123.450 Base-Backbone interact. energy: -2.246 local terms energy: -151.287031 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -326.399755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.399755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.399755 (E_RNA) where: Base-Base interactions energy: -189.364 where: short stacking energy: -105.031 Base-Backbone interact. energy: -0.701 local terms energy: -136.334659 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -226.229516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.229516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.229516 (E_RNA) where: Base-Base interactions energy: -75.655 where: short stacking energy: -52.725 Base-Backbone interact. energy: 2.031 local terms energy: -152.606065 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: 0.395 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: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -836.710720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.710720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.710720 (E_RNA) where: Base-Base interactions energy: -572.015 where: short stacking energy: -249.707 Base-Backbone interact. energy: -1.661 local terms energy: -263.034371 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -73.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -818.856092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.856092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.856092 (E_RNA) where: Base-Base interactions energy: -571.091 where: short stacking energy: -234.952 Base-Backbone interact. energy: -0.798 local terms energy: -246.966716 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -71.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -782.301171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.301171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.301171 (E_RNA) where: Base-Base interactions energy: -528.739 where: short stacking energy: -218.607 Base-Backbone interact. energy: -0.742 local terms energy: -252.820930 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -65.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -712.514067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.514067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.514067 (E_RNA) where: Base-Base interactions energy: -482.156 where: short stacking energy: -210.611 Base-Backbone interact. energy: -2.230 local terms energy: -228.128183 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -729.692859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.692859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.692859 (E_RNA) where: Base-Base interactions energy: -491.354 where: short stacking energy: -219.248 Base-Backbone interact. energy: -0.701 local terms energy: -237.638104 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -68.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -611.935187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.935187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.935187 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -170.374 Base-Backbone interact. energy: -2.484 local terms energy: -201.487495 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -44.830 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: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -530.067900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.067900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.067900 (E_RNA) where: Base-Base interactions energy: -357.525 where: short stacking energy: -160.857 Base-Backbone interact. energy: 2.264 local terms energy: -174.806137 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -385.864650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.864650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.864650 (E_RNA) where: Base-Base interactions energy: -233.410 where: short stacking energy: -118.598 Base-Backbone interact. energy: 0.831 local terms energy: -153.286303 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -21.807 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: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -225.199057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.199057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.199057 (E_RNA) where: Base-Base interactions energy: -89.669 where: short stacking energy: -82.293 Base-Backbone interact. energy: 0.954 local terms energy: -136.484029 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -299.809765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.809765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.809765 (E_RNA) where: Base-Base interactions energy: -151.332 where: short stacking energy: -100.294 Base-Backbone interact. energy: 0.585 local terms energy: -149.063120 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -833.032936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.032936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.032936 (E_RNA) where: Base-Base interactions energy: -583.472 where: short stacking energy: -257.393 Base-Backbone interact. energy: 2.436 local terms energy: -251.997475 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -76.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -817.883202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.883202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.883202 (E_RNA) where: Base-Base interactions energy: -561.214 where: short stacking energy: -237.485 Base-Backbone interact. energy: -0.209 local terms energy: -256.459498 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -75.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -795.562969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.562969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.562969 (E_RNA) where: Base-Base interactions energy: -555.905 where: short stacking energy: -228.696 Base-Backbone interact. energy: 0.479 local terms energy: -240.137928 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -62.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -744.235380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.235380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.235380 (E_RNA) where: Base-Base interactions energy: -489.897 where: short stacking energy: -223.334 Base-Backbone interact. energy: -0.371 local terms energy: -253.968098 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -697.226965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.226965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.226965 (E_RNA) where: Base-Base interactions energy: -492.862 where: short stacking energy: -222.114 Base-Backbone interact. energy: -1.679 local terms energy: -202.685387 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -57.666 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -615.877652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.877652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.877652 (E_RNA) where: Base-Base interactions energy: -393.164 where: short stacking energy: -179.394 Base-Backbone interact. energy: -0.736 local terms energy: -221.977641 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -48.134 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -546.306423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.306423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.306423 (E_RNA) where: Base-Base interactions energy: -341.769 where: short stacking energy: -174.158 Base-Backbone interact. energy: 2.197 local terms energy: -206.734548 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -26.940 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: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -381.703814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.703814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.703814 (E_RNA) where: Base-Base interactions energy: -242.627 where: short stacking energy: -116.600 Base-Backbone interact. energy: 0.593 local terms energy: -139.670375 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -229.732213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.732213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.732213 (E_RNA) where: Base-Base interactions energy: -76.661 where: short stacking energy: -62.929 Base-Backbone interact. energy: -0.295 local terms energy: -152.776331 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -7.184 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -395.986470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.986470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.986470 (E_RNA) where: Base-Base interactions energy: -238.015 where: short stacking energy: -117.132 Base-Backbone interact. energy: 0.245 local terms energy: -158.216196 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -851.912995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.912995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.912995 (E_RNA) where: Base-Base interactions energy: -596.785 where: short stacking energy: -266.324 Base-Backbone interact. energy: -0.769 local terms energy: -254.358328 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -72.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -817.447966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.447966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.447966 (E_RNA) where: Base-Base interactions energy: -555.843 where: short stacking energy: -232.250 Base-Backbone interact. energy: -0.478 local terms energy: -261.126797 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -796.350351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.350351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.350351 (E_RNA) where: Base-Base interactions energy: -559.487 where: short stacking energy: -234.549 Base-Backbone interact. energy: -0.040 local terms energy: -236.823712 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -719.708675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.708675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.708675 (E_RNA) where: Base-Base interactions energy: -480.615 where: short stacking energy: -212.310 Base-Backbone interact. energy: -0.100 local terms energy: -238.992703 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -67.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -697.213272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.213272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.213272 (E_RNA) where: Base-Base interactions energy: -470.868 where: short stacking energy: -228.476 Base-Backbone interact. energy: -0.407 local terms energy: -225.938459 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -613.963858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.963858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.963858 (E_RNA) where: Base-Base interactions energy: -409.530 where: short stacking energy: -184.926 Base-Backbone interact. energy: -1.154 local terms energy: -203.279963 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -507.078697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.078697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.078697 (E_RNA) where: Base-Base interactions energy: -315.766 where: short stacking energy: -137.163 Base-Backbone interact. energy: 1.284 local terms energy: -192.597325 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -354.664601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.664601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.664601 (E_RNA) where: Base-Base interactions energy: -186.157 where: short stacking energy: -109.197 Base-Backbone interact. energy: -0.950 local terms energy: -167.557093 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -13.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -403.704725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.704725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.704725 (E_RNA) where: Base-Base interactions energy: -223.460 where: short stacking energy: -108.037 Base-Backbone interact. energy: -1.270 local terms energy: -178.975110 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -193.247872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.247872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.247872 (E_RNA) where: Base-Base interactions energy: -55.899 where: short stacking energy: -54.173 Base-Backbone interact. energy: -0.168 local terms energy: -137.180479 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -830.553633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.553633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.553633 (E_RNA) where: Base-Base interactions energy: -570.314 where: short stacking energy: -252.034 Base-Backbone interact. energy: -1.309 local terms energy: -258.931039 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -75.048 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -804.946341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.946341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.946341 (E_RNA) where: Base-Base interactions energy: -555.203 where: short stacking energy: -243.544 Base-Backbone interact. energy: -2.328 local terms energy: -247.414616 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -63.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -811.618782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.618782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.618782 (E_RNA) where: Base-Base interactions energy: -556.310 where: short stacking energy: -234.363 Base-Backbone interact. energy: -1.920 local terms energy: -253.389176 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -72.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -728.669086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.669086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.669086 (E_RNA) where: Base-Base interactions energy: -499.356 where: short stacking energy: -232.435 Base-Backbone interact. energy: -0.338 local terms energy: -228.974543 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -68.077 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: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -669.147169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.147169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.147169 (E_RNA) where: Base-Base interactions energy: -454.754 where: short stacking energy: -198.613 Base-Backbone interact. energy: -0.580 local terms energy: -213.812959 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -627.317491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.317491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.317491 (E_RNA) where: Base-Base interactions energy: -407.752 where: short stacking energy: -186.558 Base-Backbone interact. energy: -0.526 local terms energy: -219.039445 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -508.779827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.779827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.779827 (E_RNA) where: Base-Base interactions energy: -325.548 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.645 local terms energy: -182.586873 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -416.429740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.429740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.429740 (E_RNA) where: Base-Base interactions energy: -242.121 where: short stacking energy: -128.640 Base-Backbone interact. energy: 1.249 local terms energy: -175.557402 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -320.526162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.526162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.526162 (E_RNA) where: Base-Base interactions energy: -172.729 where: short stacking energy: -99.991 Base-Backbone interact. energy: -1.462 local terms energy: -146.335150 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -217.373547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.373547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.373547 (E_RNA) where: Base-Base interactions energy: -70.412 where: short stacking energy: -57.376 Base-Backbone interact. energy: -0.049 local terms energy: -146.912742 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -825.893784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.893784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.893784 (E_RNA) where: Base-Base interactions energy: -575.034 where: short stacking energy: -242.992 Base-Backbone interact. energy: -1.827 local terms energy: -249.033213 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -68.276 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -803.462628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.462628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.462628 (E_RNA) where: Base-Base interactions energy: -564.216 where: short stacking energy: -232.048 Base-Backbone interact. energy: -1.053 local terms energy: -238.193864 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -63.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -795.111439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.111439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.111439 (E_RNA) where: Base-Base interactions energy: -559.725 where: short stacking energy: -233.648 Base-Backbone interact. energy: -0.791 local terms energy: -234.595967 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -68.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -725.579373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.579373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.579373 (E_RNA) where: Base-Base interactions energy: -480.266 where: short stacking energy: -223.419 Base-Backbone interact. energy: -2.778 local terms energy: -242.536154 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -68.261 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: 190 Temperature: 1.100000 Total energy: -644.807525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.807525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.807525 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -193.724 Base-Backbone interact. energy: -0.644 local terms energy: -203.379260 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -607.351407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.351407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.351407 (E_RNA) where: Base-Base interactions energy: -409.873 where: short stacking energy: -173.171 Base-Backbone interact. energy: -1.133 local terms energy: -196.344918 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -44.255 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -518.866745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.866745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.866745 (E_RNA) where: Base-Base interactions energy: -344.985 where: short stacking energy: -144.644 Base-Backbone interact. energy: -2.654 local terms energy: -171.227885 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -27.516 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: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -451.865808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.865808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.865808 (E_RNA) where: Base-Base interactions energy: -282.919 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.331 local terms energy: -168.616413 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -327.826025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.826025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.826025 (E_RNA) where: Base-Base interactions energy: -154.627 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.580 local terms energy: -172.619085 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -208.729554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.729554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.729554 (E_RNA) where: Base-Base interactions energy: -72.116 where: short stacking energy: -62.301 Base-Backbone interact. energy: -2.295 local terms energy: -134.319341 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: 7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -835.770244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.770244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.770244 (E_RNA) where: Base-Base interactions energy: -580.867 where: short stacking energy: -251.344 Base-Backbone interact. energy: -0.320 local terms energy: -254.583116 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -73.940 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -809.697166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.697166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.697166 (E_RNA) where: Base-Base interactions energy: -553.404 where: short stacking energy: -239.384 Base-Backbone interact. energy: -1.432 local terms energy: -254.860929 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -69.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -800.356952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.356952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.356952 (E_RNA) where: Base-Base interactions energy: -567.465 where: short stacking energy: -233.285 Base-Backbone interact. energy: -0.703 local terms energy: -232.188462 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -70.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -696.769633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.769633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.769633 (E_RNA) where: Base-Base interactions energy: -475.348 where: short stacking energy: -205.065 Base-Backbone interact. energy: -1.549 local terms energy: -219.872831 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -56.998 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: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -626.052652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.052652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.052652 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -198.087 Base-Backbone interact. energy: -0.627 local terms energy: -207.455696 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -55.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -649.593594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.593594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.593594 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -195.480 Base-Backbone interact. energy: -0.712 local terms energy: -228.816277 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -508.345018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.345018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.345018 (E_RNA) where: Base-Base interactions energy: -326.041 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.744 local terms energy: -181.560056 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -441.538243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.538243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.538243 (E_RNA) where: Base-Base interactions energy: -261.528 where: short stacking energy: -119.425 Base-Backbone interact. energy: -0.368 local terms energy: -179.641668 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -336.072618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.072618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.072618 (E_RNA) where: Base-Base interactions energy: -174.340 where: short stacking energy: -104.234 Base-Backbone interact. energy: -0.732 local terms energy: -161.000604 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -232.386554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.386554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.386554 (E_RNA) where: Base-Base interactions energy: -101.323 where: short stacking energy: -68.829 Base-Backbone interact. energy: -2.669 local terms energy: -128.393857 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: 4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -814.794432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.794432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.794432 (E_RNA) where: Base-Base interactions energy: -560.778 where: short stacking energy: -233.575 Base-Backbone interact. energy: -1.703 local terms energy: -252.313549 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -67.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -824.877646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.877646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.877646 (E_RNA) where: Base-Base interactions energy: -552.175 where: short stacking energy: -240.470 Base-Backbone interact. energy: -3.709 local terms energy: -268.993749 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -77.770 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -724.056117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.056117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.056117 (E_RNA) where: Base-Base interactions energy: -473.653 where: short stacking energy: -217.467 Base-Backbone interact. energy: -0.758 local terms energy: -249.644834 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -67.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -797.633995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.633995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.633995 (E_RNA) where: Base-Base interactions energy: -565.851 where: short stacking energy: -241.105 Base-Backbone interact. energy: -0.133 local terms energy: -231.650184 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -72.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -708.062296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.062296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.062296 (E_RNA) where: Base-Base interactions energy: -485.617 where: short stacking energy: -215.271 Base-Backbone interact. energy: 0.105 local terms energy: -222.551074 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -55.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -618.947341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.947341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.947341 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -188.527 Base-Backbone interact. energy: -1.156 local terms energy: -193.435764 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.135 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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -517.872861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.872861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.872861 (E_RNA) where: Base-Base interactions energy: -340.101 where: short stacking energy: -157.765 Base-Backbone interact. energy: -1.586 local terms energy: -176.185804 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -432.864987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.864987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.864987 (E_RNA) where: Base-Base interactions energy: -265.928 where: short stacking energy: -130.399 Base-Backbone interact. energy: -1.060 local terms energy: -165.876487 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -23.451 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: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -341.419880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.419880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.419880 (E_RNA) where: Base-Base interactions energy: -187.516 where: short stacking energy: -90.222 Base-Backbone interact. energy: 4.422 local terms energy: -158.325949 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -5.595 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: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -201.211431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.211431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.211431 (E_RNA) where: Base-Base interactions energy: -68.407 where: short stacking energy: -57.245 Base-Backbone interact. energy: 0.200 local terms energy: -133.004326 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: 4.682 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: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -827.502203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.502203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.502203 (E_RNA) where: Base-Base interactions energy: -567.424 where: short stacking energy: -239.454 Base-Backbone interact. energy: -0.331 local terms energy: -259.747170 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -72.303 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -746.371648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.371648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.371648 (E_RNA) where: Base-Base interactions energy: -506.201 where: short stacking energy: -227.229 Base-Backbone interact. energy: -1.576 local terms energy: -238.595057 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -61.326 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -809.439944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.439944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.439944 (E_RNA) where: Base-Base interactions energy: -558.896 where: short stacking energy: -238.540 Base-Backbone interact. energy: -0.531 local terms energy: -250.013104 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -69.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -802.980659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.980659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.980659 (E_RNA) where: Base-Base interactions energy: -571.371 where: short stacking energy: -236.406 Base-Backbone interact. energy: -0.477 local terms energy: -231.132449 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -704.534914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.534914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.534914 (E_RNA) where: Base-Base interactions energy: -484.433 where: short stacking energy: -213.759 Base-Backbone interact. energy: -1.375 local terms energy: -218.727033 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -27.690 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: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -599.927147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.927147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927147 (E_RNA) where: Base-Base interactions energy: -400.808 where: short stacking energy: -188.838 Base-Backbone interact. energy: -1.144 local terms energy: -197.975713 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -545.705300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.705300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.705300 (E_RNA) where: Base-Base interactions energy: -365.675 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.856 local terms energy: -179.175171 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -418.203332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.203332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.203332 (E_RNA) where: Base-Base interactions energy: -260.880 where: short stacking energy: -134.635 Base-Backbone interact. energy: 0.475 local terms energy: -157.797837 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -352.394749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.394749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.394749 (E_RNA) where: Base-Base interactions energy: -199.419 where: short stacking energy: -97.951 Base-Backbone interact. energy: 3.631 local terms energy: -156.606858 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -23.884 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: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -198.843843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.843843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.843843 (E_RNA) where: Base-Base interactions energy: -68.344 where: short stacking energy: -45.990 Base-Backbone interact. energy: 1.126 local terms energy: -131.626259 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: 5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -803.548421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.548421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.548421 (E_RNA) where: Base-Base interactions energy: -538.630 where: short stacking energy: -240.961 Base-Backbone interact. energy: -4.631 local terms energy: -260.288267 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -73.149 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -757.993279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.993279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.993279 (E_RNA) where: Base-Base interactions energy: -499.259 where: short stacking energy: -242.814 Base-Backbone interact. energy: -0.091 local terms energy: -258.642841 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -69.174 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -786.093952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.093952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.093952 (E_RNA) where: Base-Base interactions energy: -563.721 where: short stacking energy: -229.037 Base-Backbone interact. energy: -1.009 local terms energy: -221.364591 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -62.347 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -795.910246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.910246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.910246 (E_RNA) where: Base-Base interactions energy: -550.792 where: short stacking energy: -247.999 Base-Backbone interact. energy: -0.950 local terms energy: -244.168497 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -71.208 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: 194 Temperature: 1.100000 Total energy: -715.828283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.828283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.828283 (E_RNA) where: Base-Base interactions energy: -494.261 where: short stacking energy: -203.648 Base-Backbone interact. energy: -0.880 local terms energy: -220.687758 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -58.453 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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -588.903598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.903598 (E_RNA) where: Base-Base interactions energy: -382.155 where: short stacking energy: -174.432 Base-Backbone interact. energy: -1.720 local terms energy: -205.029071 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -541.580386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.580386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.580386 (E_RNA) where: Base-Base interactions energy: -359.870 where: short stacking energy: -156.598 Base-Backbone interact. energy: -1.157 local terms energy: -180.552917 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -396.882074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.882074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.882074 (E_RNA) where: Base-Base interactions energy: -222.116 where: short stacking energy: -109.754 Base-Backbone interact. energy: 1.045 local terms energy: -175.811662 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -26.536 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: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -328.272138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.272138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.272138 (E_RNA) where: Base-Base interactions energy: -181.326 where: short stacking energy: -91.275 Base-Backbone interact. energy: -1.550 local terms energy: -145.396200 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -201.687283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.687283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.687283 (E_RNA) where: Base-Base interactions energy: -71.418 where: short stacking energy: -57.835 Base-Backbone interact. energy: -2.095 local terms energy: -128.174197 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -24.023 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: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -816.536292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.536292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.536292 (E_RNA) where: Base-Base interactions energy: -565.630 where: short stacking energy: -251.651 Base-Backbone interact. energy: -2.546 local terms energy: -248.359841 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -71.250 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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -792.469977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.469977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.469977 (E_RNA) where: Base-Base interactions energy: -551.323 where: short stacking energy: -232.877 Base-Backbone interact. energy: -0.458 local terms energy: -240.688763 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -66.868 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: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -764.347286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.347286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.347286 (E_RNA) where: Base-Base interactions energy: -527.215 where: short stacking energy: -236.542 Base-Backbone interact. energy: -0.354 local terms energy: -236.778915 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -69.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -796.014634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.014634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.014634 (E_RNA) where: Base-Base interactions energy: -543.450 where: short stacking energy: -237.329 Base-Backbone interact. energy: -0.039 local terms energy: -252.525403 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -68.257 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: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -690.151545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.151545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.151545 (E_RNA) where: Base-Base interactions energy: -471.282 where: short stacking energy: -216.689 Base-Backbone interact. energy: -0.463 local terms energy: -218.406966 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -54.869 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: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -623.184080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.184080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.184080 (E_RNA) where: Base-Base interactions energy: -397.468 where: short stacking energy: -189.195 Base-Backbone interact. energy: -2.367 local terms energy: -223.349804 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -54.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -537.539218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.539218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.539218 (E_RNA) where: Base-Base interactions energy: -344.155 where: short stacking energy: -142.806 Base-Backbone interact. energy: -0.909 local terms energy: -192.475270 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -407.881999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.881999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.881999 (E_RNA) where: Base-Base interactions energy: -221.956 where: short stacking energy: -117.688 Base-Backbone interact. energy: -0.824 local terms energy: -185.101388 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -299.928185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.928185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.928185 (E_RNA) where: Base-Base interactions energy: -156.011 where: short stacking energy: -88.141 Base-Backbone interact. energy: -0.775 local terms energy: -143.142771 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -209.137121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.137121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.137121 (E_RNA) where: Base-Base interactions energy: -75.194 where: short stacking energy: -69.151 Base-Backbone interact. energy: -0.661 local terms energy: -133.281901 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -845.916641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.916641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.916641 (E_RNA) where: Base-Base interactions energy: -581.159 where: short stacking energy: -245.697 Base-Backbone interact. energy: -0.726 local terms energy: -264.032198 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -813.490483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.490483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.490483 (E_RNA) where: Base-Base interactions energy: -558.866 where: short stacking energy: -235.329 Base-Backbone interact. energy: 1.064 local terms energy: -255.688732 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -815.663684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.663684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.663684 (E_RNA) where: Base-Base interactions energy: -572.229 where: short stacking energy: -247.760 Base-Backbone interact. energy: -0.856 local terms energy: -242.578298 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -64.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -738.573283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.573283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.573283 (E_RNA) where: Base-Base interactions energy: -491.428 where: short stacking energy: -210.015 Base-Backbone interact. energy: -0.362 local terms energy: -246.783995 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -687.751053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.751053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.751053 (E_RNA) where: Base-Base interactions energy: -464.350 where: short stacking energy: -196.052 Base-Backbone interact. energy: -0.352 local terms energy: -223.048976 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -623.049471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.049471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.049471 (E_RNA) where: Base-Base interactions energy: -399.145 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.411 local terms energy: -223.493824 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -523.531704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.531704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.531704 (E_RNA) where: Base-Base interactions energy: -334.283 where: short stacking energy: -138.217 Base-Backbone interact. energy: -1.478 local terms energy: -187.770951 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -400.037420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.037420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.037420 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -131.150 Base-Backbone interact. energy: 1.252 local terms energy: -174.798468 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -22.732 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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -231.620496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.620496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.620496 (E_RNA) where: Base-Base interactions energy: -79.237 where: short stacking energy: -76.268 Base-Backbone interact. energy: -1.444 local terms energy: -150.939093 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -263.954461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.954461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.954461 (E_RNA) where: Base-Base interactions energy: -127.803 where: short stacking energy: -73.774 Base-Backbone interact. energy: 1.546 local terms energy: -137.697653 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: 1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -857.274028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.274028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.274028 (E_RNA) where: Base-Base interactions energy: -602.266 where: short stacking energy: -265.516 Base-Backbone interact. energy: -0.246 local terms energy: -254.761825 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -78.494 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -799.729760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.729760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.729760 (E_RNA) where: Base-Base interactions energy: -559.123 where: short stacking energy: -240.874 Base-Backbone interact. energy: -0.554 local terms energy: -240.053040 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -61.907 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -798.606943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.606943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.606943 (E_RNA) where: Base-Base interactions energy: -552.402 where: short stacking energy: -247.685 Base-Backbone interact. energy: -0.444 local terms energy: -245.760622 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -71.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -736.897022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.897022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.897022 (E_RNA) where: Base-Base interactions energy: -496.895 where: short stacking energy: -221.905 Base-Backbone interact. energy: -0.943 local terms energy: -239.058350 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -60.766 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: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -705.077102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.077102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.077102 (E_RNA) where: Base-Base interactions energy: -471.283 where: short stacking energy: -205.511 Base-Backbone interact. energy: -0.504 local terms energy: -233.290288 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -56.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -638.486918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.486918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.486918 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -197.169 Base-Backbone interact. energy: -0.578 local terms energy: -204.534931 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -47.855 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: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -530.262522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.262522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.262522 (E_RNA) where: Base-Base interactions energy: -353.494 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.738 local terms energy: -176.031006 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -17.529 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -425.656712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.656712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.656712 (E_RNA) where: Base-Base interactions energy: -244.007 where: short stacking energy: -117.740 Base-Backbone interact. energy: 2.002 local terms energy: -183.651494 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -22.201 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: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -210.991503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.991503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.991503 (E_RNA) where: Base-Base interactions energy: -86.858 where: short stacking energy: -47.799 Base-Backbone interact. energy: 3.446 local terms energy: -127.579574 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: 11.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -286.596465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.596465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.596465 (E_RNA) where: Base-Base interactions energy: -154.528 where: short stacking energy: -90.685 Base-Backbone interact. energy: 1.471 local terms energy: -133.539173 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -856.529624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.529624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.529624 (E_RNA) where: Base-Base interactions energy: -594.403 where: short stacking energy: -244.814 Base-Backbone interact. energy: -0.071 local terms energy: -262.055326 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -76.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -792.316596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.316596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.316596 (E_RNA) where: Base-Base interactions energy: -533.181 where: short stacking energy: -232.429 Base-Backbone interact. energy: -0.820 local terms energy: -258.315094 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -69.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -803.543742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.543742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.543742 (E_RNA) where: Base-Base interactions energy: -549.001 where: short stacking energy: -236.492 Base-Backbone interact. energy: -1.467 local terms energy: -253.075104 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -69.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -734.215694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.215694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.215694 (E_RNA) where: Base-Base interactions energy: -494.821 where: short stacking energy: -220.347 Base-Backbone interact. energy: -0.517 local terms energy: -238.877340 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -66.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -711.043465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.043465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.043465 (E_RNA) where: Base-Base interactions energy: -496.365 where: short stacking energy: -207.102 Base-Backbone interact. energy: -0.815 local terms energy: -213.862716 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -630.683779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.683779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.683779 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -180.930 Base-Backbone interact. energy: -0.111 local terms energy: -210.648697 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -49.817 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -530.503144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.503144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.503144 (E_RNA) where: Base-Base interactions energy: -339.403 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.546 local terms energy: -190.554385 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -32.701 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: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -430.159410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.159410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.159410 (E_RNA) where: Base-Base interactions energy: -261.398 where: short stacking energy: -120.239 Base-Backbone interact. energy: -1.633 local terms energy: -167.128571 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -295.296814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.296814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.296814 (E_RNA) where: Base-Base interactions energy: -167.437 where: short stacking energy: -78.341 Base-Backbone interact. energy: -0.956 local terms energy: -126.904038 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -225.343668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.343668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.343668 (E_RNA) where: Base-Base interactions energy: -96.390 where: short stacking energy: -62.636 Base-Backbone interact. energy: -1.231 local terms energy: -127.723312 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.798 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: 199 Temperature: 0.900000 Total energy: -866.490533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.490533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.490533 (E_RNA) where: Base-Base interactions energy: -592.027 where: short stacking energy: -252.724 Base-Backbone interact. energy: -2.180 local terms energy: -272.282918 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -72.746 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: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -834.779149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.779149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.779149 (E_RNA) where: Base-Base interactions energy: -575.592 where: short stacking energy: -245.439 Base-Backbone interact. energy: -1.692 local terms energy: -257.495267 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -74.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -773.844736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.844736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.844736 (E_RNA) where: Base-Base interactions energy: -524.923 where: short stacking energy: -236.575 Base-Backbone interact. energy: -1.217 local terms energy: -247.704511 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -65.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -716.224320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.224320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.224320 (E_RNA) where: Base-Base interactions energy: -496.075 where: short stacking energy: -228.999 Base-Backbone interact. energy: -0.081 local terms energy: -220.068969 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -64.777 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -697.320741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.320741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.320741 (E_RNA) where: Base-Base interactions energy: -466.228 where: short stacking energy: -193.830 Base-Backbone interact. energy: -0.205 local terms energy: -230.887769 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -56.555 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: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -650.691315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.691315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.691315 (E_RNA) where: Base-Base interactions energy: -455.373 where: short stacking energy: -204.615 Base-Backbone interact. energy: 0.100 local terms energy: -195.418312 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -57.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -532.711030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.711030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.711030 (E_RNA) where: Base-Base interactions energy: -345.287 where: short stacking energy: -160.074 Base-Backbone interact. energy: 2.618 local terms energy: -190.041215 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -421.955609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.955609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.955609 (E_RNA) where: Base-Base interactions energy: -257.752 where: short stacking energy: -119.860 Base-Backbone interact. energy: -1.191 local terms energy: -163.012481 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -335.050652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.050652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.050652 (E_RNA) where: Base-Base interactions energy: -188.388 where: short stacking energy: -99.987 Base-Backbone interact. energy: 1.549 local terms energy: -148.211476 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -274.849773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.849773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.849773 (E_RNA) where: Base-Base interactions energy: -142.966 where: short stacking energy: -74.147 Base-Backbone interact. energy: -0.585 local terms energy: -131.298520 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: 12.230 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: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -859.719430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.719430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.719430 (E_RNA) where: Base-Base interactions energy: -605.539 where: short stacking energy: -253.830 Base-Backbone interact. energy: -0.525 local terms energy: -253.656179 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -76.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -830.229522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.229522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.229522 (E_RNA) where: Base-Base interactions energy: -571.857 where: short stacking energy: -250.164 Base-Backbone interact. energy: 1.246 local terms energy: -259.618916 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -71.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -780.463396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.463396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.463396 (E_RNA) where: Base-Base interactions energy: -524.063 where: short stacking energy: -227.495 Base-Backbone interact. energy: -0.422 local terms energy: -255.977788 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -65.424 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -733.161369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.161369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.161369 (E_RNA) where: Base-Base interactions energy: -493.212 where: short stacking energy: -225.600 Base-Backbone interact. energy: -0.669 local terms energy: -239.280843 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -70.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -692.004905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.004905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.004905 (E_RNA) where: Base-Base interactions energy: -458.430 where: short stacking energy: -200.201 Base-Backbone interact. energy: -0.386 local terms energy: -233.189601 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -56.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -668.094558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.094558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.094558 (E_RNA) where: Base-Base interactions energy: -456.586 where: short stacking energy: -194.721 Base-Backbone interact. energy: 0.448 local terms energy: -211.956743 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -58.325 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: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -412.858104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.858104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.858104 (E_RNA) where: Base-Base interactions energy: -246.361 where: short stacking energy: -124.729 Base-Backbone interact. energy: -0.322 local terms energy: -166.175643 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -475.617469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.617469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.617469 (E_RNA) where: Base-Base interactions energy: -321.575 where: short stacking energy: -128.307 Base-Backbone interact. energy: -1.837 local terms energy: -152.205212 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -282.323633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.323633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.323633 (E_RNA) where: Base-Base interactions energy: -144.744 where: short stacking energy: -80.860 Base-Backbone interact. energy: -3.078 local terms energy: -134.501948 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: 6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -274.444730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.444730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.444730 (E_RNA) where: Base-Base interactions energy: -124.997 where: short stacking energy: -82.548 Base-Backbone interact. energy: 0.551 local terms energy: -149.998875 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -10.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -860.919187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.919187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.919187 (E_RNA) where: Base-Base interactions energy: -601.009 where: short stacking energy: -264.287 Base-Backbone interact. energy: -0.387 local terms energy: -259.524026 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -77.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -815.277712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.277712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.277712 (E_RNA) where: Base-Base interactions energy: -555.383 where: short stacking energy: -236.405 Base-Backbone interact. energy: -2.834 local terms energy: -257.060728 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -74.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -781.590556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.590556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.590556 (E_RNA) where: Base-Base interactions energy: -532.448 where: short stacking energy: -241.447 Base-Backbone interact. energy: 1.455 local terms energy: -250.597701 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -72.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -745.150406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.150406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.150406 (E_RNA) where: Base-Base interactions energy: -503.389 where: short stacking energy: -226.780 Base-Backbone interact. energy: 1.786 local terms energy: -243.546901 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -69.351 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -697.682499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.682499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.682499 (E_RNA) where: Base-Base interactions energy: -466.529 where: short stacking energy: -207.434 Base-Backbone interact. energy: -0.349 local terms energy: -230.804440 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -672.544555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.544555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.544555 (E_RNA) where: Base-Base interactions energy: -452.617 where: short stacking energy: -204.039 Base-Backbone interact. energy: 1.292 local terms energy: -221.219775 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -48.454 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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -426.944034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.944034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.944034 (E_RNA) where: Base-Base interactions energy: -248.497 where: short stacking energy: -118.570 Base-Backbone interact. energy: -0.099 local terms energy: -178.347796 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -479.223374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.223374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.223374 (E_RNA) where: Base-Base interactions energy: -305.983 where: short stacking energy: -119.341 Base-Backbone interact. energy: -0.838 local terms energy: -172.402222 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -311.612132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.612132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.612132 (E_RNA) where: Base-Base interactions energy: -148.940 where: short stacking energy: -89.999 Base-Backbone interact. energy: -0.722 local terms energy: -161.949868 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -296.315149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.315149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.315149 (E_RNA) where: Base-Base interactions energy: -162.841 where: short stacking energy: -83.605 Base-Backbone interact. energy: 0.421 local terms energy: -133.895138 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: 8.299 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: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -858.576367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.576367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.576367 (E_RNA) where: Base-Base interactions energy: -595.946 where: short stacking energy: -256.402 Base-Backbone interact. energy: -0.834 local terms energy: -261.796158 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -76.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -813.498175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.498175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.498175 (E_RNA) where: Base-Base interactions energy: -563.547 where: short stacking energy: -250.671 Base-Backbone interact. energy: -0.260 local terms energy: -249.691504 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -68.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -786.933623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.933623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.933623 (E_RNA) where: Base-Base interactions energy: -539.047 where: short stacking energy: -205.295 Base-Backbone interact. energy: -0.666 local terms energy: -247.220764 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -721.088321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.088321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.088321 (E_RNA) where: Base-Base interactions energy: -492.327 where: short stacking energy: -214.843 Base-Backbone interact. energy: 0.033 local terms energy: -228.794666 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -655.064654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.064654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.064654 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -196.366 Base-Backbone interact. energy: -1.718 local terms energy: -221.811958 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -645.333672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.333672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.333672 (E_RNA) where: Base-Base interactions energy: -428.807 where: short stacking energy: -192.207 Base-Backbone interact. energy: -0.434 local terms energy: -216.092545 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -56.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -514.912549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.912549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.912549 (E_RNA) where: Base-Base interactions energy: -334.954 where: short stacking energy: -154.590 Base-Backbone interact. energy: -0.426 local terms energy: -179.532573 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -395.663468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.663468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.663468 (E_RNA) where: Base-Base interactions energy: -239.843 where: short stacking energy: -117.129 Base-Backbone interact. energy: 1.972 local terms energy: -157.792829 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -319.708859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.708859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.708859 (E_RNA) where: Base-Base interactions energy: -162.048 where: short stacking energy: -85.113 Base-Backbone interact. energy: 5.336 local terms energy: -162.996982 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -301.206380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.206380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.206380 (E_RNA) where: Base-Base interactions energy: -165.145 where: short stacking energy: -93.993 Base-Backbone interact. energy: -1.630 local terms energy: -134.431291 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: 0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -867.738532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.738532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.738532 (E_RNA) where: Base-Base interactions energy: -596.972 where: short stacking energy: -260.530 Base-Backbone interact. energy: -0.530 local terms energy: -270.236732 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -79.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -812.739791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.739791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.739791 (E_RNA) where: Base-Base interactions energy: -561.279 where: short stacking energy: -237.656 Base-Backbone interact. energy: -1.722 local terms energy: -249.738692 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -773.924731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.924731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.924731 (E_RNA) where: Base-Base interactions energy: -537.411 where: short stacking energy: -223.071 Base-Backbone interact. energy: -1.076 local terms energy: -235.438376 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -63.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -741.723069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.723069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.723069 (E_RNA) where: Base-Base interactions energy: -530.057 where: short stacking energy: -211.355 Base-Backbone interact. energy: -0.214 local terms energy: -211.452426 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -56.694 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -669.883779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.883779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.883779 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -180.102 Base-Backbone interact. energy: 0.259 local terms energy: -230.439367 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -60.948 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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -655.494866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.494866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.494866 (E_RNA) where: Base-Base interactions energy: -438.920 where: short stacking energy: -182.015 Base-Backbone interact. energy: 0.379 local terms energy: -216.954283 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -24.776 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -548.906644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.906644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.906644 (E_RNA) where: Base-Base interactions energy: -346.039 where: short stacking energy: -161.028 Base-Backbone interact. energy: 1.277 local terms energy: -204.144196 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -383.589238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.589238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.589238 (E_RNA) where: Base-Base interactions energy: -247.128 where: short stacking energy: -113.652 Base-Backbone interact. energy: 2.681 local terms energy: -139.141394 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -370.256142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.256142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.256142 (E_RNA) where: Base-Base interactions energy: -212.359 where: short stacking energy: -100.272 Base-Backbone interact. energy: 0.872 local terms energy: -158.769282 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -316.624462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.624462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.624462 (E_RNA) where: Base-Base interactions energy: -172.510 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.726 local terms energy: -143.388405 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -872.899748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.899748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.899748 (E_RNA) where: Base-Base interactions energy: -607.497 where: short stacking energy: -257.282 Base-Backbone interact. energy: -1.529 local terms energy: -263.874237 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -76.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -828.457563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.457563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.457563 (E_RNA) where: Base-Base interactions energy: -580.028 where: short stacking energy: -247.092 Base-Backbone interact. energy: -0.792 local terms energy: -247.637597 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -67.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -758.148823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.148823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.148823 (E_RNA) where: Base-Base interactions energy: -519.189 where: short stacking energy: -226.814 Base-Backbone interact. energy: 1.757 local terms energy: -240.716734 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -755.163786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.163786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.163786 (E_RNA) where: Base-Base interactions energy: -521.096 where: short stacking energy: -206.299 Base-Backbone interact. energy: -2.154 local terms energy: -231.914176 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -54.436 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: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -674.980499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.980499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.980499 (E_RNA) where: Base-Base interactions energy: -449.495 where: short stacking energy: -195.356 Base-Backbone interact. energy: -0.377 local terms energy: -225.108792 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -57.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -657.339191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.339191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.339191 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -186.656 Base-Backbone interact. energy: -2.055 local terms energy: -214.559159 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -543.576287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.576287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.576287 (E_RNA) where: Base-Base interactions energy: -376.588 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.982 local terms energy: -166.005958 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -397.463821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.463821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.463821 (E_RNA) where: Base-Base interactions energy: -238.461 where: short stacking energy: -115.054 Base-Backbone interact. energy: -1.660 local terms energy: -157.342201 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -424.986609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.986609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.986609 (E_RNA) where: Base-Base interactions energy: -247.651 where: short stacking energy: -103.626 Base-Backbone interact. energy: -1.155 local terms energy: -176.180787 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -260.533093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.533093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.533093 (E_RNA) where: Base-Base interactions energy: -144.512 where: short stacking energy: -91.412 Base-Backbone interact. energy: 3.349 local terms energy: -119.370541 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: 7.024 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: 205 Temperature: 0.900000 Total energy: -868.822022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.822022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.822022 (E_RNA) where: Base-Base interactions energy: -586.793 where: short stacking energy: -255.090 Base-Backbone interact. energy: -1.371 local terms energy: -280.658101 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -77.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -822.304525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.304525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.304525 (E_RNA) where: Base-Base interactions energy: -582.061 where: short stacking energy: -239.281 Base-Backbone interact. energy: -1.002 local terms energy: -239.241425 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -66.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -766.390536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.390536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.390536 (E_RNA) where: Base-Base interactions energy: -524.283 where: short stacking energy: -209.544 Base-Backbone interact. energy: 0.691 local terms energy: -242.798801 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -795.279879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.279879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.279879 (E_RNA) where: Base-Base interactions energy: -548.059 where: short stacking energy: -228.553 Base-Backbone interact. energy: -0.536 local terms energy: -246.685304 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -69.162 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: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -679.505430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.505430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.505430 (E_RNA) where: Base-Base interactions energy: -455.496 where: short stacking energy: -196.460 Base-Backbone interact. energy: -1.414 local terms energy: -222.595474 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -57.521 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: 205 Temperature: 1.150000 Total energy: -687.155215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.155215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.155215 (E_RNA) where: Base-Base interactions energy: -463.758 where: short stacking energy: -190.828 Base-Backbone interact. energy: 0.160 local terms energy: -223.556796 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -534.787468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.787468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.787468 (E_RNA) where: Base-Base interactions energy: -340.610 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.303 local terms energy: -193.875243 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -33.207 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -445.971908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.971908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.971908 (E_RNA) where: Base-Base interactions energy: -271.580 where: short stacking energy: -124.203 Base-Backbone interact. energy: -1.230 local terms energy: -173.161361 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -422.278333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.278333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.278333 (E_RNA) where: Base-Base interactions energy: -262.565 where: short stacking energy: -126.845 Base-Backbone interact. energy: -0.289 local terms energy: -159.424757 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -280.321146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.321146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.321146 (E_RNA) where: Base-Base interactions energy: -146.484 where: short stacking energy: -83.685 Base-Backbone interact. energy: 1.484 local terms energy: -135.321610 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -853.201038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.201038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.201038 (E_RNA) where: Base-Base interactions energy: -587.900 where: short stacking energy: -262.232 Base-Backbone interact. energy: -0.388 local terms energy: -264.913532 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -76.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -813.027665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.027665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.027665 (E_RNA) where: Base-Base interactions energy: -557.188 where: short stacking energy: -231.136 Base-Backbone interact. energy: -1.270 local terms energy: -254.569646 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -66.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -809.177306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.177306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.177306 (E_RNA) where: Base-Base interactions energy: -557.415 where: short stacking energy: -219.121 Base-Backbone interact. energy: -1.459 local terms energy: -250.302777 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -64.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -781.757299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.757299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.757299 (E_RNA) where: Base-Base interactions energy: -547.894 where: short stacking energy: -232.381 Base-Backbone interact. energy: -0.644 local terms energy: -233.219665 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -70.529 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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -708.353477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.353477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.353477 (E_RNA) where: Base-Base interactions energy: -496.230 where: short stacking energy: -205.847 Base-Backbone interact. energy: 1.463 local terms energy: -213.586390 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -682.104922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.104922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.104922 (E_RNA) where: Base-Base interactions energy: -454.073 where: short stacking energy: -183.379 Base-Backbone interact. energy: -0.951 local terms energy: -227.081361 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -497.626537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.626537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.626537 (E_RNA) where: Base-Base interactions energy: -322.002 where: short stacking energy: -129.413 Base-Backbone interact. energy: 0.350 local terms energy: -175.973796 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -431.065956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.065956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.065956 (E_RNA) where: Base-Base interactions energy: -242.982 where: short stacking energy: -117.035 Base-Backbone interact. energy: -0.636 local terms energy: -187.447684 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -405.048121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.048121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.048121 (E_RNA) where: Base-Base interactions energy: -242.246 where: short stacking energy: -113.010 Base-Backbone interact. energy: 0.388 local terms energy: -163.190894 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -284.131208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.131208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.131208 (E_RNA) where: Base-Base interactions energy: -146.630 where: short stacking energy: -81.338 Base-Backbone interact. energy: -1.733 local terms energy: -135.768386 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -6.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -831.069154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.069154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.069154 (E_RNA) where: Base-Base interactions energy: -576.179 where: short stacking energy: -243.720 Base-Backbone interact. energy: -0.716 local terms energy: -254.173988 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -70.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -827.696041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.696041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.696041 (E_RNA) where: Base-Base interactions energy: -566.886 where: short stacking energy: -235.013 Base-Backbone interact. energy: -0.179 local terms energy: -260.631305 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -67.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -813.383049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.383049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.383049 (E_RNA) where: Base-Base interactions energy: -570.275 where: short stacking energy: -236.331 Base-Backbone interact. energy: -0.781 local terms energy: -242.327673 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -778.558749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.558749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.558749 (E_RNA) where: Base-Base interactions energy: -537.462 where: short stacking energy: -235.119 Base-Backbone interact. energy: -0.875 local terms energy: -240.221716 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -77.637 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: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -655.317249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.317249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.317249 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -177.037 Base-Backbone interact. energy: -0.368 local terms energy: -216.513655 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -50.128 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -693.852482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.852482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.852482 (E_RNA) where: Base-Base interactions energy: -482.641 where: short stacking energy: -202.707 Base-Backbone interact. energy: -3.037 local terms energy: -208.174152 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -59.105 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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -512.473590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.473590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.473590 (E_RNA) where: Base-Base interactions energy: -317.412 where: short stacking energy: -134.052 Base-Backbone interact. energy: -1.792 local terms energy: -193.269335 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -429.593730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.593730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.593730 (E_RNA) where: Base-Base interactions energy: -260.134 where: short stacking energy: -115.528 Base-Backbone interact. energy: 0.097 local terms energy: -169.556714 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -369.179694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.179694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.179694 (E_RNA) where: Base-Base interactions energy: -241.208 where: short stacking energy: -102.480 Base-Backbone interact. energy: -0.842 local terms energy: -127.129036 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -281.701945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.701945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.701945 (E_RNA) where: Base-Base interactions energy: -129.615 where: short stacking energy: -76.567 Base-Backbone interact. energy: -0.095 local terms energy: -151.991368 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -846.844227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.844227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.844227 (E_RNA) where: Base-Base interactions energy: -586.013 where: short stacking energy: -250.149 Base-Backbone interact. energy: -0.563 local terms energy: -260.267433 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -78.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -829.209860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.209860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.209860 (E_RNA) where: Base-Base interactions energy: -583.604 where: short stacking energy: -247.450 Base-Backbone interact. energy: -2.158 local terms energy: -243.448069 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -74.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -807.569443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.569443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.569443 (E_RNA) where: Base-Base interactions energy: -573.689 where: short stacking energy: -228.964 Base-Backbone interact. energy: -1.680 local terms energy: -232.200453 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -68.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -772.283679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.283679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.283679 (E_RNA) where: Base-Base interactions energy: -525.978 where: short stacking energy: -240.267 Base-Backbone interact. energy: -1.287 local terms energy: -245.018603 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -74.050 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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -652.793124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.793124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.793124 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.989 local terms energy: -209.117327 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -684.959882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.959882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.959882 (E_RNA) where: Base-Base interactions energy: -469.700 where: short stacking energy: -203.621 Base-Backbone interact. energy: 0.384 local terms energy: -215.643722 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -571.726150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.726150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726150 (E_RNA) where: Base-Base interactions energy: -374.924 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.429 local terms energy: -196.372577 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -460.908155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.908155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.908155 (E_RNA) where: Base-Base interactions energy: -287.064 where: short stacking energy: -120.398 Base-Backbone interact. energy: -0.985 local terms energy: -172.858763 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -441.740689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.740689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.740689 (E_RNA) where: Base-Base interactions energy: -274.922 where: short stacking energy: -137.095 Base-Backbone interact. energy: -1.612 local terms energy: -165.206447 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -251.287880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.287880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.287880 (E_RNA) where: Base-Base interactions energy: -98.407 where: short stacking energy: -67.026 Base-Backbone interact. energy: -0.931 local terms energy: -151.950251 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -847.228402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.228402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.228402 (E_RNA) where: Base-Base interactions energy: -599.411 where: short stacking energy: -251.784 Base-Backbone interact. energy: -0.773 local terms energy: -247.044834 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -71.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -830.970824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.970824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.970824 (E_RNA) where: Base-Base interactions energy: -563.719 where: short stacking energy: -230.087 Base-Backbone interact. energy: -0.601 local terms energy: -266.650257 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -76.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -778.523368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.523368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.523368 (E_RNA) where: Base-Base interactions energy: -531.368 where: short stacking energy: -226.270 Base-Backbone interact. energy: 0.384 local terms energy: -247.540069 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -69.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -758.934552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.934552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.934552 (E_RNA) where: Base-Base interactions energy: -515.887 where: short stacking energy: -221.931 Base-Backbone interact. energy: -0.722 local terms energy: -242.325566 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -67.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -628.665952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.665952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.665952 (E_RNA) where: Base-Base interactions energy: -438.006 where: short stacking energy: -192.592 Base-Backbone interact. energy: 3.006 local terms energy: -193.666074 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -698.479290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.479290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.479290 (E_RNA) where: Base-Base interactions energy: -469.581 where: short stacking energy: -203.020 Base-Backbone interact. energy: -0.262 local terms energy: -228.636881 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -562.845994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.845994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.845994 (E_RNA) where: Base-Base interactions energy: -379.324 where: short stacking energy: -152.425 Base-Backbone interact. energy: -2.336 local terms energy: -181.185561 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -433.360500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.360500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.360500 (E_RNA) where: Base-Base interactions energy: -287.354 where: short stacking energy: -134.824 Base-Backbone interact. energy: -1.571 local terms energy: -144.436152 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -427.848558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.848558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.848558 (E_RNA) where: Base-Base interactions energy: -260.468 where: short stacking energy: -120.158 Base-Backbone interact. energy: -0.714 local terms energy: -166.666618 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -282.727612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.727612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.727612 (E_RNA) where: Base-Base interactions energy: -139.602 where: short stacking energy: -60.034 Base-Backbone interact. energy: -1.029 local terms energy: -142.097292 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -849.478857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.478857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.478857 (E_RNA) where: Base-Base interactions energy: -593.985 where: short stacking energy: -236.144 Base-Backbone interact. energy: -1.528 local terms energy: -253.966270 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -823.619892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.619892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.619892 (E_RNA) where: Base-Base interactions energy: -565.222 where: short stacking energy: -233.741 Base-Backbone interact. energy: -0.647 local terms energy: -257.751572 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -75.212 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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -777.958483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.958483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.958483 (E_RNA) where: Base-Base interactions energy: -527.267 where: short stacking energy: -239.456 Base-Backbone interact. energy: 2.137 local terms energy: -252.828401 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -764.713032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.713032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.713032 (E_RNA) where: Base-Base interactions energy: -523.154 where: short stacking energy: -210.176 Base-Backbone interact. energy: -1.157 local terms energy: -240.401501 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -56.622 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: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -695.777202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.777202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.777202 (E_RNA) where: Base-Base interactions energy: -465.428 where: short stacking energy: -203.664 Base-Backbone interact. energy: -0.434 local terms energy: -229.915252 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -690.946035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.946035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.946035 (E_RNA) where: Base-Base interactions energy: -482.112 where: short stacking energy: -206.360 Base-Backbone interact. energy: 1.116 local terms energy: -209.950254 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -598.811679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.811679 (E_RNA) where: Base-Base interactions energy: -394.076 where: short stacking energy: -170.339 Base-Backbone interact. energy: -2.105 local terms energy: -202.631189 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -31.231 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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -458.324719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.324719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.324719 (E_RNA) where: Base-Base interactions energy: -286.420 where: short stacking energy: -130.836 Base-Backbone interact. energy: -1.425 local terms energy: -170.479028 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -407.991833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.991833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.991833 (E_RNA) where: Base-Base interactions energy: -234.102 where: short stacking energy: -97.315 Base-Backbone interact. energy: -1.743 local terms energy: -172.147443 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -296.620435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.620435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.620435 (E_RNA) where: Base-Base interactions energy: -154.600 where: short stacking energy: -108.343 Base-Backbone interact. energy: -0.438 local terms energy: -141.581664 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -869.215809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.215809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.215809 (E_RNA) where: Base-Base interactions energy: -596.128 where: short stacking energy: -251.181 Base-Backbone interact. energy: -0.902 local terms energy: -272.186093 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -75.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -843.165866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.165866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.165866 (E_RNA) where: Base-Base interactions energy: -594.464 where: short stacking energy: -248.518 Base-Backbone interact. energy: -0.292 local terms energy: -248.409609 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -72.045 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: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -790.690596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.690596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.690596 (E_RNA) where: Base-Base interactions energy: -542.615 where: short stacking energy: -262.718 Base-Backbone interact. energy: -1.081 local terms energy: -246.994592 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -77.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -740.575537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.575537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.575537 (E_RNA) where: Base-Base interactions energy: -502.650 where: short stacking energy: -203.558 Base-Backbone interact. energy: -2.919 local terms energy: -235.005921 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -56.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -674.168277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.168277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.168277 (E_RNA) where: Base-Base interactions energy: -462.140 where: short stacking energy: -188.797 Base-Backbone interact. energy: -1.073 local terms energy: -210.955164 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -688.541659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.541659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.541659 (E_RNA) where: Base-Base interactions energy: -481.586 where: short stacking energy: -209.096 Base-Backbone interact. energy: -0.718 local terms energy: -206.237800 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -50.487 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: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -616.914664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.914664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.914664 (E_RNA) where: Base-Base interactions energy: -413.794 where: short stacking energy: -171.861 Base-Backbone interact. energy: -1.423 local terms energy: -201.698016 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -42.703 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -470.798214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.798214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.798214 (E_RNA) where: Base-Base interactions energy: -295.744 where: short stacking energy: -145.058 Base-Backbone interact. energy: -2.021 local terms energy: -173.033169 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -24.028 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: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -445.787405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.787405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.787405 (E_RNA) where: Base-Base interactions energy: -266.370 where: short stacking energy: -124.322 Base-Backbone interact. energy: -0.099 local terms energy: -179.318384 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -290.038836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.038836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.038836 (E_RNA) where: Base-Base interactions energy: -129.742 where: short stacking energy: -72.779 Base-Backbone interact. energy: -0.517 local terms energy: -159.780322 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -870.453798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.453798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.453798 (E_RNA) where: Base-Base interactions energy: -618.964 where: short stacking energy: -250.341 Base-Backbone interact. energy: -1.212 local terms energy: -250.277765 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -77.797 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: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -836.589362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.589362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.589362 (E_RNA) where: Base-Base interactions energy: -578.716 where: short stacking energy: -251.710 Base-Backbone interact. energy: -1.043 local terms energy: -256.829984 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -72.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -762.577617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.577617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.577617 (E_RNA) where: Base-Base interactions energy: -532.430 where: short stacking energy: -209.304 Base-Backbone interact. energy: -0.911 local terms energy: -229.236549 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -53.915 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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -753.373031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.373031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.373031 (E_RNA) where: Base-Base interactions energy: -531.919 where: short stacking energy: -214.152 Base-Backbone interact. energy: -0.889 local terms energy: -220.564964 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -32.426 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: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -671.787278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.787278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.787278 (E_RNA) where: Base-Base interactions energy: -441.755 where: short stacking energy: -196.669 Base-Backbone interact. energy: -1.509 local terms energy: -228.522376 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -57.550 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -715.296557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.296557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.296557 (E_RNA) where: Base-Base interactions energy: -475.382 where: short stacking energy: -206.846 Base-Backbone interact. energy: 0.077 local terms energy: -239.991043 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -64.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -613.213406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.213406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.213406 (E_RNA) where: Base-Base interactions energy: -407.853 where: short stacking energy: -183.444 Base-Backbone interact. energy: -2.126 local terms energy: -203.233788 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -38.177 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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -502.130422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.130422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.130422 (E_RNA) where: Base-Base interactions energy: -327.672 where: short stacking energy: -138.661 Base-Backbone interact. energy: -1.675 local terms energy: -172.783759 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -458.411934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.411934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.411934 (E_RNA) where: Base-Base interactions energy: -295.211 where: short stacking energy: -135.676 Base-Backbone interact. energy: -0.436 local terms energy: -162.765194 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -324.683866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.683866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.683866 (E_RNA) where: Base-Base interactions energy: -193.185 where: short stacking energy: -91.555 Base-Backbone interact. energy: -0.894 local terms energy: -130.604710 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -851.291814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.291814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.291814 (E_RNA) where: Base-Base interactions energy: -594.930 where: short stacking energy: -226.552 Base-Backbone interact. energy: -1.309 local terms energy: -255.052796 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -64.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -850.422429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.422429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.422429 (E_RNA) where: Base-Base interactions energy: -606.352 where: short stacking energy: -248.198 Base-Backbone interact. energy: -1.428 local terms energy: -242.642488 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -76.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -747.790784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.790784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.790784 (E_RNA) where: Base-Base interactions energy: -510.208 where: short stacking energy: -226.671 Base-Backbone interact. energy: 1.394 local terms energy: -238.977166 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -63.632 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: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -737.809260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.809260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.809260 (E_RNA) where: Base-Base interactions energy: -509.508 where: short stacking energy: -214.832 Base-Backbone interact. energy: -1.001 local terms energy: -227.300438 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -61.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -653.711258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.711258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.711258 (E_RNA) where: Base-Base interactions energy: -447.938 where: short stacking energy: -193.593 Base-Backbone interact. energy: 1.324 local terms energy: -207.097023 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -52.859 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -643.559317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.559317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.559317 (E_RNA) where: Base-Base interactions energy: -431.712 where: short stacking energy: -181.775 Base-Backbone interact. energy: -1.334 local terms energy: -210.513658 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -621.794768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.794768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.794768 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -181.542 Base-Backbone interact. energy: -0.967 local terms energy: -196.459850 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -511.531517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.531517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.531517 (E_RNA) where: Base-Base interactions energy: -317.686 where: short stacking energy: -136.220 Base-Backbone interact. energy: -2.540 local terms energy: -191.305551 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -373.312465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.312465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.312465 (E_RNA) where: Base-Base interactions energy: -222.305 where: short stacking energy: -122.689 Base-Backbone interact. energy: -2.163 local terms energy: -148.843899 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -21.818 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: 213 Temperature: 1.350000 Total energy: -279.538951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.538951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.538951 (E_RNA) where: Base-Base interactions energy: -164.186 where: short stacking energy: -77.779 Base-Backbone interact. energy: -1.498 local terms energy: -113.855058 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: 6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -847.949107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.949107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.949107 (E_RNA) where: Base-Base interactions energy: -580.380 where: short stacking energy: -262.033 Base-Backbone interact. energy: -0.317 local terms energy: -267.252022 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -80.664 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: 214 Temperature: 0.950000 Total energy: -844.343569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.343569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.343569 (E_RNA) where: Base-Base interactions energy: -585.036 where: short stacking energy: -237.662 Base-Backbone interact. energy: -0.139 local terms energy: -259.168881 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -65.010 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: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -771.401479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.401479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.401479 (E_RNA) where: Base-Base interactions energy: -520.092 where: short stacking energy: -223.312 Base-Backbone interact. energy: -3.059 local terms energy: -248.250759 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -67.431 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: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -757.206758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.206758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.206758 (E_RNA) where: Base-Base interactions energy: -530.900 where: short stacking energy: -216.559 Base-Backbone interact. energy: 2.175 local terms energy: -228.481098 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -55.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -680.364965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.364965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.364965 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -207.365 Base-Backbone interact. energy: -0.205 local terms energy: -234.380172 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -63.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -642.952164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.952164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.952164 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -177.913 Base-Backbone interact. energy: -0.093 local terms energy: -222.582259 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -55.439 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -575.360142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.360142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.360142 (E_RNA) where: Base-Base interactions energy: -381.541 where: short stacking energy: -165.114 Base-Backbone interact. energy: 0.448 local terms energy: -194.266771 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -38.891 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: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -503.989232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.989232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.989232 (E_RNA) where: Base-Base interactions energy: -323.307 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.653 local terms energy: -180.029138 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -346.719957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.719957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.719957 (E_RNA) where: Base-Base interactions energy: -182.585 where: short stacking energy: -108.462 Base-Backbone interact. energy: -1.119 local terms energy: -163.016073 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -22.931 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -253.376768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.376768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.376768 (E_RNA) where: Base-Base interactions energy: -129.959 where: short stacking energy: -65.001 Base-Backbone interact. energy: -2.983 local terms energy: -120.435552 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: 4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -848.265813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.265813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.265813 (E_RNA) where: Base-Base interactions energy: -586.771 where: short stacking energy: -251.028 Base-Backbone interact. energy: 0.542 local terms energy: -262.036528 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -76.700 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: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -782.000930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.000930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.000930 (E_RNA) where: Base-Base interactions energy: -537.007 where: short stacking energy: -225.703 Base-Backbone interact. energy: -0.658 local terms energy: -244.335967 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -66.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -808.112563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.112563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.112563 (E_RNA) where: Base-Base interactions energy: -557.781 where: short stacking energy: -241.485 Base-Backbone interact. energy: 0.835 local terms energy: -251.165739 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -71.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -763.706200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.706200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.706200 (E_RNA) where: Base-Base interactions energy: -531.159 where: short stacking energy: -220.737 Base-Backbone interact. energy: -0.968 local terms energy: -231.578992 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -62.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -663.368642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.368642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.368642 (E_RNA) where: Base-Base interactions energy: -447.804 where: short stacking energy: -214.632 Base-Backbone interact. energy: -0.320 local terms energy: -215.244653 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -61.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -659.256095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.256095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.256095 (E_RNA) where: Base-Base interactions energy: -451.074 where: short stacking energy: -197.710 Base-Backbone interact. energy: -0.920 local terms energy: -207.262294 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -54.767 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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -598.241664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.241664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241664 (E_RNA) where: Base-Base interactions energy: -399.728 where: short stacking energy: -166.448 Base-Backbone interact. energy: 1.077 local terms energy: -199.590097 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -508.576969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.576969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.576969 (E_RNA) where: Base-Base interactions energy: -339.511 where: short stacking energy: -144.494 Base-Backbone interact. energy: 1.096 local terms energy: -170.162379 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -314.562962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.562962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.562962 (E_RNA) where: Base-Base interactions energy: -159.027 where: short stacking energy: -80.385 Base-Backbone interact. energy: 0.768 local terms energy: -156.303139 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -5.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -285.848470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.848470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.848470 (E_RNA) where: Base-Base interactions energy: -157.387 where: short stacking energy: -80.750 Base-Backbone interact. energy: -1.180 local terms energy: -127.281899 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: 2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -846.080436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.080436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.080436 (E_RNA) where: Base-Base interactions energy: -581.788 where: short stacking energy: -257.072 Base-Backbone interact. energy: -0.006 local terms energy: -264.286558 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -73.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -785.251203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.251203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.251203 (E_RNA) where: Base-Base interactions energy: -524.668 where: short stacking energy: -222.367 Base-Backbone interact. energy: -1.379 local terms energy: -259.204974 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -69.316 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: 216 Temperature: 1.000000 Total energy: -797.907524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.907524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.907524 (E_RNA) where: Base-Base interactions energy: -558.915 where: short stacking energy: -232.218 Base-Backbone interact. energy: 0.477 local terms energy: -239.469681 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -777.759050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.759050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.759050 (E_RNA) where: Base-Base interactions energy: -541.657 where: short stacking energy: -217.573 Base-Backbone interact. energy: 0.009 local terms energy: -236.111146 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -56.164 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: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -685.658059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.658059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.658059 (E_RNA) where: Base-Base interactions energy: -464.837 where: short stacking energy: -208.869 Base-Backbone interact. energy: -0.308 local terms energy: -220.512871 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -674.120850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.120850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.120850 (E_RNA) where: Base-Base interactions energy: -454.492 where: short stacking energy: -214.740 Base-Backbone interact. energy: -1.003 local terms energy: -218.626652 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -63.782 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -609.824660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.824660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.824660 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -182.555 Base-Backbone interact. energy: 6.015 local terms energy: -207.973260 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -492.644589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.644589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.644589 (E_RNA) where: Base-Base interactions energy: -313.327 where: short stacking energy: -127.290 Base-Backbone interact. energy: 2.324 local terms energy: -181.642302 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -296.178895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.178895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.178895 (E_RNA) where: Base-Base interactions energy: -151.923 where: short stacking energy: -106.754 Base-Backbone interact. energy: -0.793 local terms energy: -143.463127 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -11.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -290.483978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.483978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.483978 (E_RNA) where: Base-Base interactions energy: -152.004 where: short stacking energy: -80.739 Base-Backbone interact. energy: -0.486 local terms energy: -137.994292 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -851.455091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.455091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.455091 (E_RNA) where: Base-Base interactions energy: -591.699 where: short stacking energy: -263.167 Base-Backbone interact. energy: -0.379 local terms energy: -259.377132 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -77.264 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: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -817.388436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.388436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.388436 (E_RNA) where: Base-Base interactions energy: -560.358 where: short stacking energy: -237.046 Base-Backbone interact. energy: -3.837 local terms energy: -253.193110 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -73.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -783.861930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.861930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.861930 (E_RNA) where: Base-Base interactions energy: -539.922 where: short stacking energy: -223.808 Base-Backbone interact. energy: -1.055 local terms energy: -242.884285 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -63.484 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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -777.304982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.304982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.304982 (E_RNA) where: Base-Base interactions energy: -532.195 where: short stacking energy: -247.278 Base-Backbone interact. energy: -0.562 local terms energy: -244.547627 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -69.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -684.344602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.344602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.344602 (E_RNA) where: Base-Base interactions energy: -454.054 where: short stacking energy: -196.339 Base-Backbone interact. energy: -0.686 local terms energy: -229.605218 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -56.649 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -664.128909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.128909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.128909 (E_RNA) where: Base-Base interactions energy: -434.132 where: short stacking energy: -185.245 Base-Backbone interact. energy: -0.125 local terms energy: -229.872027 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -53.167 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: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -579.432846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432846 (E_RNA) where: Base-Base interactions energy: -381.770 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.581 local terms energy: -197.081868 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -31.608 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -514.757120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.757120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.757120 (E_RNA) where: Base-Base interactions energy: -335.569 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.905 local terms energy: -178.283164 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -322.908287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.908287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.908287 (E_RNA) where: Base-Base interactions energy: -175.236 where: short stacking energy: -87.482 Base-Backbone interact. energy: -2.527 local terms energy: -145.145215 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -285.792476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.792476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.792476 (E_RNA) where: Base-Base interactions energy: -150.227 where: short stacking energy: -67.192 Base-Backbone interact. energy: 1.476 local terms energy: -137.041154 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -873.435048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.435048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.435048 (E_RNA) where: Base-Base interactions energy: -597.995 where: short stacking energy: -270.668 Base-Backbone interact. energy: -0.019 local terms energy: -275.420253 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -80.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -817.457397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.457397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.457397 (E_RNA) where: Base-Base interactions energy: -561.272 where: short stacking energy: -235.435 Base-Backbone interact. energy: -0.584 local terms energy: -255.601879 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -71.009 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: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -804.283664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.283664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.283664 (E_RNA) where: Base-Base interactions energy: -564.334 where: short stacking energy: -252.176 Base-Backbone interact. energy: 0.275 local terms energy: -240.224297 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -31.748 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: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -743.628627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.628627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.628627 (E_RNA) where: Base-Base interactions energy: -519.856 where: short stacking energy: -216.741 Base-Backbone interact. energy: 0.044 local terms energy: -223.816991 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -58.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -712.839198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.839198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.839198 (E_RNA) where: Base-Base interactions energy: -483.345 where: short stacking energy: -200.972 Base-Backbone interact. energy: -2.532 local terms energy: -226.961719 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -54.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -599.057389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.057389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.057389 (E_RNA) where: Base-Base interactions energy: -398.382 where: short stacking energy: -190.696 Base-Backbone interact. energy: -0.235 local terms energy: -200.440559 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -51.824 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -573.903421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.903421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.903421 (E_RNA) where: Base-Base interactions energy: -393.775 where: short stacking energy: -153.334 Base-Backbone interact. energy: -0.868 local terms energy: -179.260760 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -504.876843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.876843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.876843 (E_RNA) where: Base-Base interactions energy: -322.620 where: short stacking energy: -142.648 Base-Backbone interact. energy: -1.337 local terms energy: -180.920435 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -279.739754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.739754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.739754 (E_RNA) where: Base-Base interactions energy: -137.655 where: short stacking energy: -80.905 Base-Backbone interact. energy: 0.827 local terms energy: -142.911868 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: 4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -315.054916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.054916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.054916 (E_RNA) where: Base-Base interactions energy: -163.560 where: short stacking energy: -98.233 Base-Backbone interact. energy: 0.274 local terms energy: -151.769410 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -850.909489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.909489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.909489 (E_RNA) where: Base-Base interactions energy: -592.710 where: short stacking energy: -254.597 Base-Backbone interact. energy: -0.969 local terms energy: -257.230176 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -816.175472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.175472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.175472 (E_RNA) where: Base-Base interactions energy: -559.762 where: short stacking energy: -236.581 Base-Backbone interact. energy: -0.974 local terms energy: -255.439878 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -68.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -816.153610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.153610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.153610 (E_RNA) where: Base-Base interactions energy: -564.173 where: short stacking energy: -244.131 Base-Backbone interact. energy: -0.179 local terms energy: -251.800947 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -69.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -742.012964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.012964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.012964 (E_RNA) where: Base-Base interactions energy: -511.737 where: short stacking energy: -208.762 Base-Backbone interact. energy: -1.212 local terms energy: -229.064249 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -60.116 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: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -711.941326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.941326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.941326 (E_RNA) where: Base-Base interactions energy: -478.612 where: short stacking energy: -195.701 Base-Backbone interact. energy: 0.976 local terms energy: -234.304793 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -56.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -618.138254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.138254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.138254 (E_RNA) where: Base-Base interactions energy: -393.189 where: short stacking energy: -186.324 Base-Backbone interact. energy: -0.160 local terms energy: -224.788783 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -55.406 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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -537.665539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.665539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.665539 (E_RNA) where: Base-Base interactions energy: -360.890 where: short stacking energy: -156.525 Base-Backbone interact. energy: 3.866 local terms energy: -180.641566 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -33.374 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -487.067412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.067412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.067412 (E_RNA) where: Base-Base interactions energy: -308.243 where: short stacking energy: -135.020 Base-Backbone interact. energy: 0.161 local terms energy: -178.985586 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -286.341131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.341131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.341131 (E_RNA) where: Base-Base interactions energy: -137.603 where: short stacking energy: -80.319 Base-Backbone interact. energy: -0.012 local terms energy: -148.727013 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -289.040244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.040244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.040244 (E_RNA) where: Base-Base interactions energy: -151.401 where: short stacking energy: -79.550 Base-Backbone interact. energy: -2.004 local terms energy: -135.635014 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: 2.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -839.131793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.131793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.131793 (E_RNA) where: Base-Base interactions energy: -584.964 where: short stacking energy: -251.905 Base-Backbone interact. energy: 0.161 local terms energy: -254.329182 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -75.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -829.144879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.144879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.144879 (E_RNA) where: Base-Base interactions energy: -580.124 where: short stacking energy: -242.317 Base-Backbone interact. energy: 0.265 local terms energy: -249.285297 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -73.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -803.967427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.967427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.967427 (E_RNA) where: Base-Base interactions energy: -548.498 where: short stacking energy: -250.543 Base-Backbone interact. energy: -0.539 local terms energy: -254.930739 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -72.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -726.164916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.164916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.164916 (E_RNA) where: Base-Base interactions energy: -508.246 where: short stacking energy: -189.420 Base-Backbone interact. energy: -0.788 local terms energy: -217.131557 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -698.534337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.534337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.534337 (E_RNA) where: Base-Base interactions energy: -486.548 where: short stacking energy: -198.365 Base-Backbone interact. energy: -0.277 local terms energy: -211.709343 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -56.644 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: 220 Temperature: 1.150000 Total energy: -614.235137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.235137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.235137 (E_RNA) where: Base-Base interactions energy: -412.770 where: short stacking energy: -189.955 Base-Backbone interact. energy: 0.356 local terms energy: -201.821464 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -48.193 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: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -584.474751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.474751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.474751 (E_RNA) where: Base-Base interactions energy: -379.729 where: short stacking energy: -164.496 Base-Backbone interact. energy: 0.871 local terms energy: -205.616387 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -37.723 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -412.428762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.428762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.428762 (E_RNA) where: Base-Base interactions energy: -242.686 where: short stacking energy: -125.979 Base-Backbone interact. energy: -0.643 local terms energy: -169.100155 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -291.077654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.077654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.077654 (E_RNA) where: Base-Base interactions energy: -133.070 where: short stacking energy: -68.774 Base-Backbone interact. energy: -0.107 local terms energy: -157.900897 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -258.143290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.143290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.143290 (E_RNA) where: Base-Base interactions energy: -126.478 where: short stacking energy: -75.527 Base-Backbone interact. energy: -0.995 local terms energy: -130.670592 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: 1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -843.244357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.244357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.244357 (E_RNA) where: Base-Base interactions energy: -578.324 where: short stacking energy: -264.271 Base-Backbone interact. energy: -0.710 local terms energy: -264.210378 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -74.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -830.228914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.228914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.228914 (E_RNA) where: Base-Base interactions energy: -577.868 where: short stacking energy: -246.356 Base-Backbone interact. energy: 0.198 local terms energy: -252.558492 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -800.985311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.985311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.985311 (E_RNA) where: Base-Base interactions energy: -547.303 where: short stacking energy: -243.866 Base-Backbone interact. energy: -0.505 local terms energy: -253.177254 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -734.918620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.918620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.918620 (E_RNA) where: Base-Base interactions energy: -494.559 where: short stacking energy: -216.616 Base-Backbone interact. energy: -1.511 local terms energy: -238.848677 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -62.462 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: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -714.363130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.363130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.363130 (E_RNA) where: Base-Base interactions energy: -491.252 where: short stacking energy: -206.803 Base-Backbone interact. energy: -0.320 local terms energy: -222.792003 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -57.397 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -596.941316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.941316 (E_RNA) where: Base-Base interactions energy: -394.789 where: short stacking energy: -173.563 Base-Backbone interact. energy: -0.909 local terms energy: -201.243423 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -577.429822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.429822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.429822 (E_RNA) where: Base-Base interactions energy: -384.255 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.728 local terms energy: -192.446958 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -421.911311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.911311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.911311 (E_RNA) where: Base-Base interactions energy: -241.848 where: short stacking energy: -115.261 Base-Backbone interact. energy: -1.758 local terms energy: -178.304755 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -295.251482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.251482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.251482 (E_RNA) where: Base-Base interactions energy: -163.685 where: short stacking energy: -92.771 Base-Backbone interact. energy: 2.193 local terms energy: -133.759639 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -277.954285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.954285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.954285 (E_RNA) where: Base-Base interactions energy: -131.331 where: short stacking energy: -70.507 Base-Backbone interact. energy: -0.044 local terms energy: -146.579002 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -19.275 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: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -827.757377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.757377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.757377 (E_RNA) where: Base-Base interactions energy: -566.996 where: short stacking energy: -238.226 Base-Backbone interact. energy: -0.022 local terms energy: -260.738411 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -825.705435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.705435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.705435 (E_RNA) where: Base-Base interactions energy: -568.411 where: short stacking energy: -232.827 Base-Backbone interact. energy: 3.557 local terms energy: -260.851064 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -71.821 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: 222 Temperature: 1.000000 Total energy: -763.813507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.813507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.813507 (E_RNA) where: Base-Base interactions energy: -517.350 where: short stacking energy: -224.497 Base-Backbone interact. energy: -0.454 local terms energy: -246.009025 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -68.595 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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -775.042141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.042141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.042141 (E_RNA) where: Base-Base interactions energy: -530.724 where: short stacking energy: -235.187 Base-Backbone interact. energy: -0.610 local terms energy: -243.707864 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -658.766318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.766318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.766318 (E_RNA) where: Base-Base interactions energy: -450.506 where: short stacking energy: -194.259 Base-Backbone interact. energy: -0.813 local terms energy: -207.447575 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -46.397 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -593.110079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.110079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.110079 (E_RNA) where: Base-Base interactions energy: -398.346 where: short stacking energy: -184.573 Base-Backbone interact. energy: -0.750 local terms energy: -194.013680 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -636.189542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.189542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.189542 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -195.362 Base-Backbone interact. energy: -1.556 local terms energy: -206.757431 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -51.066 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: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -446.520803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.520803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.520803 (E_RNA) where: Base-Base interactions energy: -280.860 where: short stacking energy: -143.245 Base-Backbone interact. energy: 7.917 local terms energy: -173.577898 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -330.864310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.864310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.864310 (E_RNA) where: Base-Base interactions energy: -171.601 where: short stacking energy: -85.968 Base-Backbone interact. energy: -1.439 local terms energy: -157.824880 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -307.200834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.200834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.200834 (E_RNA) where: Base-Base interactions energy: -169.705 where: short stacking energy: -91.220 Base-Backbone interact. energy: 3.713 local terms energy: -141.208064 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -6.149 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: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -839.023619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.023619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.023619 (E_RNA) where: Base-Base interactions energy: -575.304 where: short stacking energy: -259.430 Base-Backbone interact. energy: -0.609 local terms energy: -263.110383 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -74.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -827.237955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.237955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.237955 (E_RNA) where: Base-Base interactions energy: -589.484 where: short stacking energy: -235.269 Base-Backbone interact. energy: 0.206 local terms energy: -237.959922 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -29.268 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: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -753.388912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.388912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.388912 (E_RNA) where: Base-Base interactions energy: -514.153 where: short stacking energy: -226.797 Base-Backbone interact. energy: -2.530 local terms energy: -236.706305 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -54.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -776.620146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.620146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.620146 (E_RNA) where: Base-Base interactions energy: -537.975 where: short stacking energy: -231.048 Base-Backbone interact. energy: -0.976 local terms energy: -237.668840 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -672.491304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.491304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.491304 (E_RNA) where: Base-Base interactions energy: -442.702 where: short stacking energy: -198.938 Base-Backbone interact. energy: 1.961 local terms energy: -231.749533 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -54.560 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: 223 Temperature: 1.150000 Total energy: -610.438557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.438557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.438557 (E_RNA) where: Base-Base interactions energy: -382.699 where: short stacking energy: -191.140 Base-Backbone interact. energy: -0.247 local terms energy: -227.492512 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -600.988749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.988749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.988749 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -174.683 Base-Backbone interact. energy: 0.514 local terms energy: -182.900512 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -457.262035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.262035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.262035 (E_RNA) where: Base-Base interactions energy: -283.184 where: short stacking energy: -128.436 Base-Backbone interact. energy: -0.535 local terms energy: -173.543725 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -323.687184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.687184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.687184 (E_RNA) where: Base-Base interactions energy: -157.524 where: short stacking energy: -86.832 Base-Backbone interact. energy: -1.100 local terms energy: -165.063670 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -292.411974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.411974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.411974 (E_RNA) where: Base-Base interactions energy: -157.298 where: short stacking energy: -99.583 Base-Backbone interact. energy: 2.358 local terms energy: -137.471653 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -2.911 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -847.306537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.306537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.306537 (E_RNA) where: Base-Base interactions energy: -584.455 where: short stacking energy: -262.923 Base-Backbone interact. energy: -0.055 local terms energy: -262.796144 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -78.181 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: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -835.704812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.704812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.704812 (E_RNA) where: Base-Base interactions energy: -585.235 where: short stacking energy: -236.872 Base-Backbone interact. energy: -1.290 local terms energy: -249.180201 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -70.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -787.359064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.359064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.359064 (E_RNA) where: Base-Base interactions energy: -556.129 where: short stacking energy: -240.442 Base-Backbone interact. energy: 0.145 local terms energy: -231.374083 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -767.823227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.823227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.823227 (E_RNA) where: Base-Base interactions energy: -519.292 where: short stacking energy: -229.324 Base-Backbone interact. energy: -1.545 local terms energy: -246.986836 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -69.283 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: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -664.857547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.857547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.857547 (E_RNA) where: Base-Base interactions energy: -448.401 where: short stacking energy: -189.438 Base-Backbone interact. energy: -2.116 local terms energy: -214.340483 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -606.719680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.719680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719680 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -187.638 Base-Backbone interact. energy: -1.026 local terms energy: -202.682825 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -43.936 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: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -631.193638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.193638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.193638 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -189.733 Base-Backbone interact. energy: -0.235 local terms energy: -205.782846 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -428.630951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.630951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.630951 (E_RNA) where: Base-Base interactions energy: -251.322 where: short stacking energy: -119.574 Base-Backbone interact. energy: 0.356 local terms energy: -177.664592 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -277.226089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.226089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.226089 (E_RNA) where: Base-Base interactions energy: -136.815 where: short stacking energy: -68.716 Base-Backbone interact. energy: 0.886 local terms energy: -141.297180 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -283.337866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.337866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.337866 (E_RNA) where: Base-Base interactions energy: -141.091 where: short stacking energy: -83.724 Base-Backbone interact. energy: 0.456 local terms energy: -142.703247 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -844.061295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.061295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.061295 (E_RNA) where: Base-Base interactions energy: -577.314 where: short stacking energy: -253.515 Base-Backbone interact. energy: 0.569 local terms energy: -267.315786 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -74.345 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: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -812.842670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.842670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.842670 (E_RNA) where: Base-Base interactions energy: -567.352 where: short stacking energy: -244.542 Base-Backbone interact. energy: -1.577 local terms energy: -243.913089 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -69.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -805.789609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.789609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.789609 (E_RNA) where: Base-Base interactions energy: -566.859 where: short stacking energy: -234.385 Base-Backbone interact. energy: -1.157 local terms energy: -237.773537 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -66.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -737.036166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.036166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.036166 (E_RNA) where: Base-Base interactions energy: -502.816 where: short stacking energy: -214.380 Base-Backbone interact. energy: 0.057 local terms energy: -234.277604 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -60.271 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: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -666.887620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.887620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.887620 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -193.674 Base-Backbone interact. energy: -0.868 local terms energy: -227.583630 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -654.329445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.329445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.329445 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -182.535 Base-Backbone interact. energy: -1.149 local terms energy: -207.837402 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -558.640520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.640520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640520 (E_RNA) where: Base-Base interactions energy: -365.074 where: short stacking energy: -171.962 Base-Backbone interact. energy: 1.395 local terms energy: -194.961581 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -431.282731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.282731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.282731 (E_RNA) where: Base-Base interactions energy: -256.293 where: short stacking energy: -126.787 Base-Backbone interact. energy: -0.935 local terms energy: -174.054954 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -330.571150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.571150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.571150 (E_RNA) where: Base-Base interactions energy: -160.704 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.540 local terms energy: -169.327099 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -20.865 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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -312.395769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.395769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.395769 (E_RNA) where: Base-Base interactions energy: -171.187 where: short stacking energy: -97.153 Base-Backbone interact. energy: 0.936 local terms energy: -142.144812 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -3.698 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: 226 Temperature: 0.900000 Total energy: -846.164957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.164957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.164957 (E_RNA) where: Base-Base interactions energy: -588.555 where: short stacking energy: -255.393 Base-Backbone interact. energy: -2.174 local terms energy: -255.436022 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -79.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -814.380417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.380417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.380417 (E_RNA) where: Base-Base interactions energy: -558.133 where: short stacking energy: -229.631 Base-Backbone interact. energy: -0.955 local terms energy: -255.292700 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -72.729 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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -797.171188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.171188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.171188 (E_RNA) where: Base-Base interactions energy: -568.633 where: short stacking energy: -223.191 Base-Backbone interact. energy: -2.956 local terms energy: -225.582557 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -759.940312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.940312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.940312 (E_RNA) where: Base-Base interactions energy: -518.841 where: short stacking energy: -230.165 Base-Backbone interact. energy: -1.284 local terms energy: -239.815386 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -67.808 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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -669.858695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.858695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.858695 (E_RNA) where: Base-Base interactions energy: -464.996 where: short stacking energy: -201.729 Base-Backbone interact. energy: -0.345 local terms energy: -204.517461 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -53.933 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -643.716914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.716914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.716914 (E_RNA) where: Base-Base interactions energy: -426.912 where: short stacking energy: -191.443 Base-Backbone interact. energy: -0.381 local terms energy: -216.423591 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -53.982 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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -558.012893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.012893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.012893 (E_RNA) where: Base-Base interactions energy: -352.568 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.318 local terms energy: -205.126628 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -489.861362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.861362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.861362 (E_RNA) where: Base-Base interactions energy: -302.212 where: short stacking energy: -142.087 Base-Backbone interact. energy: -1.140 local terms energy: -186.509570 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -26.609 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: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -296.829624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.829624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.829624 (E_RNA) where: Base-Base interactions energy: -150.804 where: short stacking energy: -73.055 Base-Backbone interact. energy: -2.248 local terms energy: -143.777770 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: 5.339 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: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -288.927019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.927019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.927019 (E_RNA) where: Base-Base interactions energy: -140.417 where: short stacking energy: -80.370 Base-Backbone interact. energy: 0.097 local terms energy: -148.606971 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -837.727253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.727253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.727253 (E_RNA) where: Base-Base interactions energy: -573.399 where: short stacking energy: -234.235 Base-Backbone interact. energy: -0.456 local terms energy: -263.871838 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -78.246 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: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -791.899042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.899042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.899042 (E_RNA) where: Base-Base interactions energy: -541.518 where: short stacking energy: -234.661 Base-Backbone interact. energy: -1.304 local terms energy: -249.077273 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -67.007 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: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -783.787369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.787369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.787369 (E_RNA) where: Base-Base interactions energy: -539.719 where: short stacking energy: -230.183 Base-Backbone interact. energy: -0.349 local terms energy: -243.719634 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -67.909 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: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -749.738120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.738120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.738120 (E_RNA) where: Base-Base interactions energy: -521.121 where: short stacking energy: -216.688 Base-Backbone interact. energy: -1.114 local terms energy: -227.503237 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -59.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -681.192005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.192005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.192005 (E_RNA) where: Base-Base interactions energy: -460.593 where: short stacking energy: -201.245 Base-Backbone interact. energy: 0.642 local terms energy: -221.241031 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -58.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -658.752763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.752763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.752763 (E_RNA) where: Base-Base interactions energy: -450.528 where: short stacking energy: -210.373 Base-Backbone interact. energy: 4.605 local terms energy: -212.829259 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -582.552913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.552913 (E_RNA) where: Base-Base interactions energy: -394.512 where: short stacking energy: -169.078 Base-Backbone interact. energy: -1.507 local terms energy: -186.534790 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -472.584305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.584305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.584305 (E_RNA) where: Base-Base interactions energy: -303.436 where: short stacking energy: -122.456 Base-Backbone interact. energy: 1.139 local terms energy: -170.287496 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -33.200 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: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -295.160107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.160107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.160107 (E_RNA) where: Base-Base interactions energy: -142.417 where: short stacking energy: -75.316 Base-Backbone interact. energy: -0.313 local terms energy: -152.430474 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -20.828 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: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -287.318081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.318081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.318081 (E_RNA) where: Base-Base interactions energy: -145.764 where: short stacking energy: -78.716 Base-Backbone interact. energy: -1.713 local terms energy: -139.841549 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: 2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -856.223420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.223420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.223420 (E_RNA) where: Base-Base interactions energy: -586.044 where: short stacking energy: -251.751 Base-Backbone interact. energy: -0.289 local terms energy: -269.890140 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -69.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -788.753015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.753015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.753015 (E_RNA) where: Base-Base interactions energy: -553.760 where: short stacking energy: -214.652 Base-Backbone interact. energy: -0.813 local terms energy: -234.179950 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -56.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -787.013573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.013573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.013573 (E_RNA) where: Base-Base interactions energy: -543.032 where: short stacking energy: -230.140 Base-Backbone interact. energy: -0.474 local terms energy: -243.507799 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -806.830422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.830422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.830422 (E_RNA) where: Base-Base interactions energy: -553.178 where: short stacking energy: -243.761 Base-Backbone interact. energy: -0.939 local terms energy: -252.713164 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -74.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -673.865838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.865838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.865838 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -195.802 Base-Backbone interact. energy: -1.282 local terms energy: -229.536341 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -667.214625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.214625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.214625 (E_RNA) where: Base-Base interactions energy: -449.332 where: short stacking energy: -183.837 Base-Backbone interact. energy: 3.557 local terms energy: -221.439826 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -650.617139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.617139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.617139 (E_RNA) where: Base-Base interactions energy: -436.130 where: short stacking energy: -182.854 Base-Backbone interact. energy: -0.817 local terms energy: -213.669790 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -450.888505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.888505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.888505 (E_RNA) where: Base-Base interactions energy: -296.929 where: short stacking energy: -127.684 Base-Backbone interact. energy: 3.930 local terms energy: -157.889089 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -307.633078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.633078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.633078 (E_RNA) where: Base-Base interactions energy: -153.810 where: short stacking energy: -87.881 Base-Backbone interact. energy: -0.891 local terms energy: -152.932249 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -214.899041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.899041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.899041 (E_RNA) where: Base-Base interactions energy: -82.757 where: short stacking energy: -41.274 Base-Backbone interact. energy: 0.367 local terms energy: -132.508832 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: 1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -861.829960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.829960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.829960 (E_RNA) where: Base-Base interactions energy: -586.661 where: short stacking energy: -264.972 Base-Backbone interact. energy: -0.807 local terms energy: -274.362001 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -78.545 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: 229 Temperature: 0.950000 Total energy: -811.172657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.172657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.172657 (E_RNA) where: Base-Base interactions energy: -566.056 where: short stacking energy: -236.408 Base-Backbone interact. energy: -0.645 local terms energy: -244.472090 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -70.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -785.182610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.182610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.182610 (E_RNA) where: Base-Base interactions energy: -532.838 where: short stacking energy: -228.099 Base-Backbone interact. energy: -1.726 local terms energy: -250.618985 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -70.253 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -770.062914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.062914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.062914 (E_RNA) where: Base-Base interactions energy: -546.880 where: short stacking energy: -223.454 Base-Backbone interact. energy: -0.584 local terms energy: -222.598812 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -665.402394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.402394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.402394 (E_RNA) where: Base-Base interactions energy: -449.561 where: short stacking energy: -197.107 Base-Backbone interact. energy: 1.339 local terms energy: -217.180594 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -650.956418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.956418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.956418 (E_RNA) where: Base-Base interactions energy: -429.894 where: short stacking energy: -189.690 Base-Backbone interact. energy: -1.044 local terms energy: -220.018896 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -661.851076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.851076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.851076 (E_RNA) where: Base-Base interactions energy: -450.017 where: short stacking energy: -183.019 Base-Backbone interact. energy: -0.213 local terms energy: -211.621672 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -409.838053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.838053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.838053 (E_RNA) where: Base-Base interactions energy: -250.165 where: short stacking energy: -123.548 Base-Backbone interact. energy: -0.981 local terms energy: -158.692186 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -298.145165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.145165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.145165 (E_RNA) where: Base-Base interactions energy: -162.711 where: short stacking energy: -87.871 Base-Backbone interact. energy: 1.495 local terms energy: -136.929218 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -220.701562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.701562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.701562 (E_RNA) where: Base-Base interactions energy: -93.671 where: short stacking energy: -69.696 Base-Backbone interact. energy: -0.749 local terms energy: -126.281721 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -859.149848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.149848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.149848 (E_RNA) where: Base-Base interactions energy: -590.341 where: short stacking energy: -257.907 Base-Backbone interact. energy: -0.126 local terms energy: -268.683136 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -829.587708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.587708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.587708 (E_RNA) where: Base-Base interactions energy: -581.366 where: short stacking energy: -233.679 Base-Backbone interact. energy: -2.154 local terms energy: -246.067553 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -782.293497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.293497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.293497 (E_RNA) where: Base-Base interactions energy: -535.951 where: short stacking energy: -232.175 Base-Backbone interact. energy: -1.826 local terms energy: -244.516369 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -71.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -769.473555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.473555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.473555 (E_RNA) where: Base-Base interactions energy: -543.159 where: short stacking energy: -226.344 Base-Backbone interact. energy: -1.315 local terms energy: -224.999706 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -61.694 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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -664.157814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.157814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.157814 (E_RNA) where: Base-Base interactions energy: -468.537 where: short stacking energy: -201.040 Base-Backbone interact. energy: -1.073 local terms energy: -194.547546 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -643.798951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.798951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.798951 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -199.744 Base-Backbone interact. energy: -0.555 local terms energy: -199.931105 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -642.747834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.747834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.747834 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -206.406 Base-Backbone interact. energy: -1.265 local terms energy: -205.361859 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -404.964384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.964384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.964384 (E_RNA) where: Base-Base interactions energy: -234.500 where: short stacking energy: -92.174 Base-Backbone interact. energy: 0.732 local terms energy: -171.196046 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -313.107905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.107905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.107905 (E_RNA) where: Base-Base interactions energy: -157.934 where: short stacking energy: -83.224 Base-Backbone interact. energy: -2.350 local terms energy: -152.824153 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -9.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -226.641573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.641573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.641573 (E_RNA) where: Base-Base interactions energy: -97.831 where: short stacking energy: -70.333 Base-Backbone interact. energy: -0.730 local terms energy: -128.080847 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -858.698644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.698644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.698644 (E_RNA) where: Base-Base interactions energy: -603.919 where: short stacking energy: -243.099 Base-Backbone interact. energy: -1.423 local terms energy: -253.357068 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -39.490 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -807.817021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.817021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.817021 (E_RNA) where: Base-Base interactions energy: -552.946 where: short stacking energy: -234.150 Base-Backbone interact. energy: -2.059 local terms energy: -252.811430 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -68.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -781.125733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.125733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.125733 (E_RNA) where: Base-Base interactions energy: -540.527 where: short stacking energy: -231.159 Base-Backbone interact. energy: -2.122 local terms energy: -238.475919 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -67.486 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: 231 Temperature: 1.050000 Total energy: -817.887573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.887573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.887573 (E_RNA) where: Base-Base interactions energy: -568.746 where: short stacking energy: -244.242 Base-Backbone interact. energy: -0.675 local terms energy: -248.466756 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -73.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -654.625842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.625842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.625842 (E_RNA) where: Base-Base interactions energy: -450.066 where: short stacking energy: -193.791 Base-Backbone interact. energy: -1.485 local terms energy: -203.074340 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -669.902741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.902741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.902741 (E_RNA) where: Base-Base interactions energy: -439.377 where: short stacking energy: -196.292 Base-Backbone interact. energy: 1.017 local terms energy: -231.542916 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -626.447697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.447697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.447697 (E_RNA) where: Base-Base interactions energy: -438.253 where: short stacking energy: -187.250 Base-Backbone interact. energy: -0.670 local terms energy: -187.524432 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -51.869 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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -415.607776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.607776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.607776 (E_RNA) where: Base-Base interactions energy: -244.914 where: short stacking energy: -138.647 Base-Backbone interact. energy: -0.275 local terms energy: -170.418522 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -296.405140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.405140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.405140 (E_RNA) where: Base-Base interactions energy: -141.746 where: short stacking energy: -85.948 Base-Backbone interact. energy: 7.839 local terms energy: -162.498535 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -277.103061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.103061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.103061 (E_RNA) where: Base-Base interactions energy: -143.839 where: short stacking energy: -66.952 Base-Backbone interact. energy: -0.939 local terms energy: -132.325267 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: 3.106 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: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -858.308620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.308620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.308620 (E_RNA) where: Base-Base interactions energy: -599.114 where: short stacking energy: -258.827 Base-Backbone interact. energy: -0.598 local terms energy: -258.596713 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -78.494 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -808.082838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.082838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.082838 (E_RNA) where: Base-Base interactions energy: -563.385 where: short stacking energy: -241.223 Base-Backbone interact. energy: -1.029 local terms energy: -243.668866 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -67.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -825.610700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.610700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.610700 (E_RNA) where: Base-Base interactions energy: -576.350 where: short stacking energy: -243.693 Base-Backbone interact. energy: -1.272 local terms energy: -247.988362 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -73.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -749.942732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.942732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.942732 (E_RNA) where: Base-Base interactions energy: -515.463 where: short stacking energy: -227.217 Base-Backbone interact. energy: -0.706 local terms energy: -233.773496 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -67.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -683.831992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.831992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.831992 (E_RNA) where: Base-Base interactions energy: -469.638 where: short stacking energy: -225.963 Base-Backbone interact. energy: -0.315 local terms energy: -213.879641 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -19.181 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: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -677.612496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.612496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.612496 (E_RNA) where: Base-Base interactions energy: -464.501 where: short stacking energy: -198.790 Base-Backbone interact. energy: -2.185 local terms energy: -210.926110 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -53.160 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: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -638.912878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.912878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.912878 (E_RNA) where: Base-Base interactions energy: -443.623 where: short stacking energy: -191.842 Base-Backbone interact. energy: -0.236 local terms energy: -195.054269 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -401.081912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.081912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.081912 (E_RNA) where: Base-Base interactions energy: -244.408 where: short stacking energy: -124.839 Base-Backbone interact. energy: 0.766 local terms energy: -157.440537 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -273.907382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.907382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.907382 (E_RNA) where: Base-Base interactions energy: -115.757 where: short stacking energy: -65.740 Base-Backbone interact. energy: 0.707 local terms energy: -158.856535 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -1.991 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -268.479372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.479372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.479372 (E_RNA) where: Base-Base interactions energy: -147.616 where: short stacking energy: -94.218 Base-Backbone interact. energy: 2.267 local terms energy: -123.130617 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -855.610361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.610361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.610361 (E_RNA) where: Base-Base interactions energy: -586.614 where: short stacking energy: -245.786 Base-Backbone interact. energy: -1.978 local terms energy: -267.018180 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -75.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -846.708291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.708291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.708291 (E_RNA) where: Base-Base interactions energy: -595.434 where: short stacking energy: -241.959 Base-Backbone interact. energy: -1.481 local terms energy: -249.793277 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -71.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -789.416702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.416702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.416702 (E_RNA) where: Base-Base interactions energy: -542.126 where: short stacking energy: -240.283 Base-Backbone interact. energy: -0.967 local terms energy: -246.324109 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -71.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -754.420465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.420465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.420465 (E_RNA) where: Base-Base interactions energy: -512.825 where: short stacking energy: -218.947 Base-Backbone interact. energy: -1.782 local terms energy: -239.812917 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -64.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -681.112049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.112049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.112049 (E_RNA) where: Base-Base interactions energy: -455.870 where: short stacking energy: -198.543 Base-Backbone interact. energy: 0.716 local terms energy: -225.958001 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -61.455 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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -648.594897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.594897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.594897 (E_RNA) where: Base-Base interactions energy: -436.446 where: short stacking energy: -182.014 Base-Backbone interact. energy: -1.440 local terms energy: -210.709209 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -644.965924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.965924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.965924 (E_RNA) where: Base-Base interactions energy: -452.536 where: short stacking energy: -188.299 Base-Backbone interact. energy: 1.315 local terms energy: -193.744810 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -382.536230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.536230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.536230 (E_RNA) where: Base-Base interactions energy: -225.208 where: short stacking energy: -113.943 Base-Backbone interact. energy: 1.519 local terms energy: -158.847077 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -285.207651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.207651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.207651 (E_RNA) where: Base-Base interactions energy: -143.824 where: short stacking energy: -79.663 Base-Backbone interact. energy: -0.444 local terms energy: -140.938738 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -277.749181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.749181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.749181 (E_RNA) where: Base-Base interactions energy: -137.582 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.472 local terms energy: -139.695173 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -863.665966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.665966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.665966 (E_RNA) where: Base-Base interactions energy: -592.415 where: short stacking energy: -266.774 Base-Backbone interact. energy: -1.183 local terms energy: -270.067798 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -32.832 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: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -841.146943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.146943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.146943 (E_RNA) where: Base-Base interactions energy: -591.075 where: short stacking energy: -235.061 Base-Backbone interact. energy: -1.408 local terms energy: -248.664059 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -70.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -811.906594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.906594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.906594 (E_RNA) where: Base-Base interactions energy: -558.221 where: short stacking energy: -228.277 Base-Backbone interact. energy: 0.449 local terms energy: -254.134269 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -66.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -759.150175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.150175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.150175 (E_RNA) where: Base-Base interactions energy: -518.356 where: short stacking energy: -221.919 Base-Backbone interact. energy: -0.664 local terms energy: -240.131085 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -65.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -681.321703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.321703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.321703 (E_RNA) where: Base-Base interactions energy: -459.710 where: short stacking energy: -201.863 Base-Backbone interact. energy: 0.638 local terms energy: -222.249647 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -53.586 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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -665.007323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.007323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.007323 (E_RNA) where: Base-Base interactions energy: -445.024 where: short stacking energy: -198.503 Base-Backbone interact. energy: -1.170 local terms energy: -218.812534 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -662.369551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.369551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.369551 (E_RNA) where: Base-Base interactions energy: -463.914 where: short stacking energy: -216.235 Base-Backbone interact. energy: -0.140 local terms energy: -198.316118 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -65.047 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -390.562626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.562626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.562626 (E_RNA) where: Base-Base interactions energy: -251.059 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.614 local terms energy: -138.889832 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -305.225673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.225673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.225673 (E_RNA) where: Base-Base interactions energy: -182.351 where: short stacking energy: -112.539 Base-Backbone interact. energy: -0.545 local terms energy: -122.330195 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -294.771531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.771531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.771531 (E_RNA) where: Base-Base interactions energy: -154.713 where: short stacking energy: -94.991 Base-Backbone interact. energy: 3.286 local terms energy: -143.344569 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -7.396 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: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -854.797994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.797994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.797994 (E_RNA) where: Base-Base interactions energy: -588.397 where: short stacking energy: -245.227 Base-Backbone interact. energy: -1.258 local terms energy: -265.143652 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -78.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -821.948325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.948325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.948325 (E_RNA) where: Base-Base interactions energy: -573.076 where: short stacking energy: -229.004 Base-Backbone interact. energy: -1.597 local terms energy: -247.275392 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -68.688 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -793.697643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.697643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.697643 (E_RNA) where: Base-Base interactions energy: -546.402 where: short stacking energy: -242.647 Base-Backbone interact. energy: -0.784 local terms energy: -246.511741 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -71.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -766.470098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.470098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.470098 (E_RNA) where: Base-Base interactions energy: -535.347 where: short stacking energy: -225.183 Base-Backbone interact. energy: -0.958 local terms energy: -230.165849 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -60.642 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -692.733789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.733789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.733789 (E_RNA) where: Base-Base interactions energy: -464.200 where: short stacking energy: -202.504 Base-Backbone interact. energy: 0.066 local terms energy: -228.599682 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -57.414 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: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -652.423197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.423197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.423197 (E_RNA) where: Base-Base interactions energy: -436.903 where: short stacking energy: -195.534 Base-Backbone interact. energy: -0.444 local terms energy: -215.075506 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -637.732924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.732924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.732924 (E_RNA) where: Base-Base interactions energy: -418.923 where: short stacking energy: -184.922 Base-Backbone interact. energy: -0.110 local terms energy: -218.699551 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -57.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -355.080624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.080624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.080624 (E_RNA) where: Base-Base interactions energy: -208.576 where: short stacking energy: -104.543 Base-Backbone interact. energy: -1.475 local terms energy: -145.029589 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -365.479562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.479562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.479562 (E_RNA) where: Base-Base interactions energy: -215.730 where: short stacking energy: -101.234 Base-Backbone interact. energy: -1.885 local terms energy: -147.865125 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -288.272573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.272573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.272573 (E_RNA) where: Base-Base interactions energy: -144.086 where: short stacking energy: -95.016 Base-Backbone interact. energy: 0.282 local terms energy: -144.468498 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -7.154 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -856.457869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.457869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.457869 (E_RNA) where: Base-Base interactions energy: -590.059 where: short stacking energy: -253.188 Base-Backbone interact. energy: -1.414 local terms energy: -264.984862 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -78.369 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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -827.845557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.845557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.845557 (E_RNA) where: Base-Base interactions energy: -565.456 where: short stacking energy: -255.565 Base-Backbone interact. energy: -0.241 local terms energy: -262.148950 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -74.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -777.991860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.991860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.991860 (E_RNA) where: Base-Base interactions energy: -528.176 where: short stacking energy: -240.863 Base-Backbone interact. energy: -0.815 local terms energy: -249.000521 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -71.425 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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -785.457067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.457067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.457067 (E_RNA) where: Base-Base interactions energy: -547.648 where: short stacking energy: -230.965 Base-Backbone interact. energy: -0.688 local terms energy: -237.120409 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -65.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -697.245349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.245349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.245349 (E_RNA) where: Base-Base interactions energy: -472.208 where: short stacking energy: -213.995 Base-Backbone interact. energy: -1.590 local terms energy: -223.446682 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -60.697 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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -656.905438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.905438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.905438 (E_RNA) where: Base-Base interactions energy: -447.237 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.940 local terms energy: -208.728406 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -671.233506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.233506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.233506 (E_RNA) where: Base-Base interactions energy: -454.992 where: short stacking energy: -210.412 Base-Backbone interact. energy: 0.302 local terms energy: -216.543659 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -324.714441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.714441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.714441 (E_RNA) where: Base-Base interactions energy: -167.145 where: short stacking energy: -91.077 Base-Backbone interact. energy: -1.303 local terms energy: -156.266572 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: 2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -407.137025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.137025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.137025 (E_RNA) where: Base-Base interactions energy: -238.610 where: short stacking energy: -117.367 Base-Backbone interact. energy: 1.020 local terms energy: -169.546997 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -298.493266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.493266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.493266 (E_RNA) where: Base-Base interactions energy: -149.577 where: short stacking energy: -89.719 Base-Backbone interact. energy: -0.191 local terms energy: -148.725246 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -843.020131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.020131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.020131 (E_RNA) where: Base-Base interactions energy: -586.152 where: short stacking energy: -247.910 Base-Backbone interact. energy: -1.867 local terms energy: -255.000904 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -42.300 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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -823.144449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.144449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.144449 (E_RNA) where: Base-Base interactions energy: -559.760 where: short stacking energy: -238.339 Base-Backbone interact. energy: -0.198 local terms energy: -263.186675 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -35.876 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: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -761.900953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.900953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.900953 (E_RNA) where: Base-Base interactions energy: -512.575 where: short stacking energy: -225.276 Base-Backbone interact. energy: -2.780 local terms energy: -246.546367 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -775.819843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.819843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.819843 (E_RNA) where: Base-Base interactions energy: -524.748 where: short stacking energy: -221.054 Base-Backbone interact. energy: -2.302 local terms energy: -248.770011 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -680.334135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.334135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.334135 (E_RNA) where: Base-Base interactions energy: -470.711 where: short stacking energy: -191.806 Base-Backbone interact. energy: -0.152 local terms energy: -209.470736 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -58.578 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -617.457132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.457132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.457132 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -174.796 Base-Backbone interact. energy: -0.326 local terms energy: -217.144186 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -49.207 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: 237 Temperature: 1.200000 Total energy: -582.683761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.683761 (E_RNA) where: Base-Base interactions energy: -381.214 where: short stacking energy: -165.565 Base-Backbone interact. energy: 0.621 local terms energy: -202.090841 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -46.830 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -352.011937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.011937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.011937 (E_RNA) where: Base-Base interactions energy: -210.840 where: short stacking energy: -117.636 Base-Backbone interact. energy: -1.337 local terms energy: -139.835321 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -404.227840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.227840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.227840 (E_RNA) where: Base-Base interactions energy: -225.537 where: short stacking energy: -106.337 Base-Backbone interact. energy: -0.382 local terms energy: -178.309506 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -19.515 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: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -284.353260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.353260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.353260 (E_RNA) where: Base-Base interactions energy: -132.737 where: short stacking energy: -74.670 Base-Backbone interact. energy: 0.311 local terms energy: -151.927451 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -844.633926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.633926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.633926 (E_RNA) where: Base-Base interactions energy: -571.404 where: short stacking energy: -239.995 Base-Backbone interact. energy: -1.948 local terms energy: -271.282251 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -77.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -822.721304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.721304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.721304 (E_RNA) where: Base-Base interactions energy: -560.699 where: short stacking energy: -238.177 Base-Backbone interact. energy: 0.912 local terms energy: -262.934073 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -73.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -782.039456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.039456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.039456 (E_RNA) where: Base-Base interactions energy: -536.847 where: short stacking energy: -244.119 Base-Backbone interact. energy: -0.945 local terms energy: -244.246970 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -65.968 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: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -748.759288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.759288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.759288 (E_RNA) where: Base-Base interactions energy: -515.794 where: short stacking energy: -206.115 Base-Backbone interact. energy: -1.405 local terms energy: -231.559410 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -61.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -680.897139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.897139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.897139 (E_RNA) where: Base-Base interactions energy: -446.926 where: short stacking energy: -184.578 Base-Backbone interact. energy: -1.163 local terms energy: -232.807763 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -56.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -646.586945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.586945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.586945 (E_RNA) where: Base-Base interactions energy: -446.693 where: short stacking energy: -195.831 Base-Backbone interact. energy: -0.963 local terms energy: -198.931734 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -600.558074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.558074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.558074 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -172.915 Base-Backbone interact. energy: -2.292 local terms energy: -197.291914 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -48.562 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -391.486115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.486115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.486115 (E_RNA) where: Base-Base interactions energy: -247.626 where: short stacking energy: -123.815 Base-Backbone interact. energy: 3.822 local terms energy: -147.681629 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -378.996029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.996029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.996029 (E_RNA) where: Base-Base interactions energy: -214.686 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.650 local terms energy: -163.660883 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -269.042268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.042268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.042268 (E_RNA) where: Base-Base interactions energy: -136.525 where: short stacking energy: -81.937 Base-Backbone interact. energy: -1.912 local terms energy: -130.605337 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -841.731751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.731751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.731751 (E_RNA) where: Base-Base interactions energy: -576.218 where: short stacking energy: -241.780 Base-Backbone interact. energy: -0.969 local terms energy: -264.545352 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -73.374 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -839.518524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.518524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.518524 (E_RNA) where: Base-Base interactions energy: -584.095 where: short stacking energy: -239.054 Base-Backbone interact. energy: -0.717 local terms energy: -254.706548 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -70.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -781.456931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.456931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.456931 (E_RNA) where: Base-Base interactions energy: -547.438 where: short stacking energy: -240.106 Base-Backbone interact. energy: -4.400 local terms energy: -229.619326 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -64.981 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -765.018874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.018874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.018874 (E_RNA) where: Base-Base interactions energy: -534.366 where: short stacking energy: -227.264 Base-Backbone interact. energy: -1.704 local terms energy: -228.949491 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -704.594693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.594693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.594693 (E_RNA) where: Base-Base interactions energy: -465.229 where: short stacking energy: -217.895 Base-Backbone interact. energy: 0.971 local terms energy: -240.336066 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -66.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -667.383397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.383397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.383397 (E_RNA) where: Base-Base interactions energy: -446.212 where: short stacking energy: -214.911 Base-Backbone interact. energy: 1.102 local terms energy: -222.272802 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -63.323 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -593.562738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.562738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.562738 (E_RNA) where: Base-Base interactions energy: -385.970 where: short stacking energy: -183.721 Base-Backbone interact. energy: -0.606 local terms energy: -206.986610 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -394.744045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.744045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.744045 (E_RNA) where: Base-Base interactions energy: -220.304 where: short stacking energy: -103.378 Base-Backbone interact. energy: 0.089 local terms energy: -174.529493 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -12.180 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: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -381.908232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.908232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.908232 (E_RNA) where: Base-Base interactions energy: -224.785 where: short stacking energy: -110.227 Base-Backbone interact. energy: -1.163 local terms energy: -155.960423 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -9.246 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: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -298.464005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.464005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.464005 (E_RNA) where: Base-Base interactions energy: -144.621 where: short stacking energy: -83.878 Base-Backbone interact. energy: -1.116 local terms energy: -152.726915 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -12.651 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: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -868.375212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.375212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.375212 (E_RNA) where: Base-Base interactions energy: -598.170 where: short stacking energy: -241.312 Base-Backbone interact. energy: -0.964 local terms energy: -269.241456 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -71.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -825.966862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.966862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.966862 (E_RNA) where: Base-Base interactions energy: -566.692 where: short stacking energy: -231.633 Base-Backbone interact. energy: -1.337 local terms energy: -257.937502 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -73.430 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: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -781.421965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.421965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.421965 (E_RNA) where: Base-Base interactions energy: -551.179 where: short stacking energy: -226.628 Base-Backbone interact. energy: -0.212 local terms energy: -230.030246 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -70.563 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: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -768.860923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.860923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.860923 (E_RNA) where: Base-Base interactions energy: -533.744 where: short stacking energy: -214.782 Base-Backbone interact. energy: 0.261 local terms energy: -235.378296 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -704.543574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.543574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.543574 (E_RNA) where: Base-Base interactions energy: -472.185 where: short stacking energy: -212.636 Base-Backbone interact. energy: -1.853 local terms energy: -230.506260 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -656.088954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.088954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.088954 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -201.315 Base-Backbone interact. energy: -0.174 local terms energy: -217.595115 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -62.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -586.146311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.146311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.146311 (E_RNA) where: Base-Base interactions energy: -392.233 where: short stacking energy: -159.688 Base-Backbone interact. energy: -1.457 local terms energy: -192.456216 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -43.667 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: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -391.140865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.140865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.140865 (E_RNA) where: Base-Base interactions energy: -234.521 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.664 local terms energy: -155.956487 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -299.810662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.810662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.810662 (E_RNA) where: Base-Base interactions energy: -151.444 where: short stacking energy: -93.962 Base-Backbone interact. energy: 0.235 local terms energy: -148.600914 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -19.310 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: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -402.812169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.812169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.812169 (E_RNA) where: Base-Base interactions energy: -236.202 where: short stacking energy: -115.866 Base-Backbone interact. energy: 0.697 local terms energy: -167.307439 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -861.775852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.775852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.775852 (E_RNA) where: Base-Base interactions energy: -590.652 where: short stacking energy: -263.066 Base-Backbone interact. energy: -0.288 local terms energy: -270.835942 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -74.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -828.039538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.039538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.039538 (E_RNA) where: Base-Base interactions energy: -569.432 where: short stacking energy: -243.788 Base-Backbone interact. energy: -2.981 local terms energy: -255.626887 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -72.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -789.027934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.027934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.027934 (E_RNA) where: Base-Base interactions energy: -549.516 where: short stacking energy: -238.798 Base-Backbone interact. energy: -1.281 local terms energy: -238.231026 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -63.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -788.689479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.689479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.689479 (E_RNA) where: Base-Base interactions energy: -540.471 where: short stacking energy: -203.746 Base-Backbone interact. energy: -0.555 local terms energy: -247.663648 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -67.904 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: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -680.834533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.834533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.834533 (E_RNA) where: Base-Base interactions energy: -460.089 where: short stacking energy: -187.772 Base-Backbone interact. energy: 0.138 local terms energy: -220.883573 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -62.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -658.943438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.943438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.943438 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -192.057 Base-Backbone interact. energy: -0.083 local terms energy: -231.575115 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -58.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -580.326154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.326154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.326154 (E_RNA) where: Base-Base interactions energy: -390.620 where: short stacking energy: -172.911 Base-Backbone interact. energy: 0.371 local terms energy: -190.077075 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.203 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: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -441.575451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.575451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.575451 (E_RNA) where: Base-Base interactions energy: -268.661 where: short stacking energy: -139.378 Base-Backbone interact. energy: -0.417 local terms energy: -172.497114 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -33.326 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: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -336.859227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.859227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.859227 (E_RNA) where: Base-Base interactions energy: -168.531 where: short stacking energy: -102.701 Base-Backbone interact. energy: -0.356 local terms energy: -167.972746 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -364.781602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.781602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.781602 (E_RNA) where: Base-Base interactions energy: -211.380 where: short stacking energy: -103.287 Base-Backbone interact. energy: 0.066 local terms energy: -153.467771 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -14.812 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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -849.882430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.882430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.882430 (E_RNA) where: Base-Base interactions energy: -580.660 where: short stacking energy: -236.134 Base-Backbone interact. energy: -0.571 local terms energy: -268.652076 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -74.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -823.000556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.000556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.000556 (E_RNA) where: Base-Base interactions energy: -557.808 where: short stacking energy: -241.776 Base-Backbone interact. energy: -0.427 local terms energy: -264.765588 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -77.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -800.356300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.356300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.356300 (E_RNA) where: Base-Base interactions energy: -570.526 where: short stacking energy: -223.113 Base-Backbone interact. energy: 0.629 local terms energy: -230.459653 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -68.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -763.764149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.764149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.764149 (E_RNA) where: Base-Base interactions energy: -530.550 where: short stacking energy: -218.280 Base-Backbone interact. energy: -0.102 local terms energy: -233.112130 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -65.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -699.033947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.033947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.033947 (E_RNA) where: Base-Base interactions energy: -484.914 where: short stacking energy: -208.393 Base-Backbone interact. energy: -1.930 local terms energy: -212.189615 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -60.337 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -668.919845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.919845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.919845 (E_RNA) where: Base-Base interactions energy: -437.699 where: short stacking energy: -211.697 Base-Backbone interact. energy: -0.688 local terms energy: -230.532362 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -57.392 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: 242 Temperature: 1.200000 Total energy: -541.102902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.102902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.102902 (E_RNA) where: Base-Base interactions energy: -351.991 where: short stacking energy: -151.089 Base-Backbone interact. energy: 1.045 local terms energy: -190.156922 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -34.166 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -493.109314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.109314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.109314 (E_RNA) where: Base-Base interactions energy: -307.821 where: short stacking energy: -131.524 Base-Backbone interact. energy: 1.394 local terms energy: -186.682784 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -382.544945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.544945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.544945 (E_RNA) where: Base-Base interactions energy: -205.587 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.379 local terms energy: -176.578637 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -20.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -279.178215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.178215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.178215 (E_RNA) where: Base-Base interactions energy: -132.199 where: short stacking energy: -89.468 Base-Backbone interact. energy: 1.383 local terms energy: -148.362325 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -865.598979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.598979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.598979 (E_RNA) where: Base-Base interactions energy: -604.690 where: short stacking energy: -258.057 Base-Backbone interact. energy: -0.412 local terms energy: -260.496485 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -72.178 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: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -830.836070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.836070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.836070 (E_RNA) where: Base-Base interactions energy: -566.280 where: short stacking energy: -240.024 Base-Backbone interact. energy: -0.237 local terms energy: -264.319660 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -34.626 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -823.923135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.923135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.923135 (E_RNA) where: Base-Base interactions energy: -572.952 where: short stacking energy: -251.388 Base-Backbone interact. energy: -2.009 local terms energy: -248.961750 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -77.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -758.802873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.802873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.802873 (E_RNA) where: Base-Base interactions energy: -529.787 where: short stacking energy: -237.845 Base-Backbone interact. energy: -1.020 local terms energy: -227.996268 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -69.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -692.863608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.863608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.863608 (E_RNA) where: Base-Base interactions energy: -465.837 where: short stacking energy: -190.693 Base-Backbone interact. energy: 0.993 local terms energy: -228.019845 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -53.897 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: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -646.997929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.997929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.997929 (E_RNA) where: Base-Base interactions energy: -448.110 where: short stacking energy: -198.322 Base-Backbone interact. energy: -1.541 local terms energy: -197.347105 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -59.243 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: 243 Temperature: 1.200000 Total energy: -521.642990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.642990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.642990 (E_RNA) where: Base-Base interactions energy: -335.547 where: short stacking energy: -141.385 Base-Backbone interact. energy: -1.744 local terms energy: -184.352163 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -429.350308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.350308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.350308 (E_RNA) where: Base-Base interactions energy: -255.752 where: short stacking energy: -124.410 Base-Backbone interact. energy: 1.127 local terms energy: -174.724843 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -378.762910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.762910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.762910 (E_RNA) where: Base-Base interactions energy: -230.063 where: short stacking energy: -114.302 Base-Backbone interact. energy: 0.514 local terms energy: -149.213436 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -259.932455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.932455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.932455 (E_RNA) where: Base-Base interactions energy: -118.490 where: short stacking energy: -74.450 Base-Backbone interact. energy: -1.980 local terms energy: -139.462593 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -10.962 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -844.832870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.832870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.832870 (E_RNA) where: Base-Base interactions energy: -580.306 where: short stacking energy: -256.806 Base-Backbone interact. energy: 0.178 local terms energy: -264.704835 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -74.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -828.899105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.899105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.899105 (E_RNA) where: Base-Base interactions energy: -572.950 where: short stacking energy: -226.175 Base-Backbone interact. energy: -0.586 local terms energy: -255.363066 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -64.255 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: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -784.956372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.956372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.956372 (E_RNA) where: Base-Base interactions energy: -554.207 where: short stacking energy: -249.725 Base-Backbone interact. energy: 0.836 local terms energy: -231.585699 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -70.574 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: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -740.562810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.562810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.562810 (E_RNA) where: Base-Base interactions energy: -507.255 where: short stacking energy: -212.389 Base-Backbone interact. energy: -1.125 local terms energy: -232.182895 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -56.905 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -695.086894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.086894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.086894 (E_RNA) where: Base-Base interactions energy: -469.711 where: short stacking energy: -215.771 Base-Backbone interact. energy: -0.966 local terms energy: -224.410393 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -65.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -691.452006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.452006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.452006 (E_RNA) where: Base-Base interactions energy: -475.832 where: short stacking energy: -200.760 Base-Backbone interact. energy: -0.844 local terms energy: -214.776622 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -57.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -558.869791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.869791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.869791 (E_RNA) where: Base-Base interactions energy: -368.127 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.570 local terms energy: -190.172112 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -430.754722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.754722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.754722 (E_RNA) where: Base-Base interactions energy: -265.499 where: short stacking energy: -117.629 Base-Backbone interact. energy: -1.073 local terms energy: -164.183047 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -382.977011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.977011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.977011 (E_RNA) where: Base-Base interactions energy: -231.333 where: short stacking energy: -117.815 Base-Backbone interact. energy: -0.756 local terms energy: -150.888030 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -16.723 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: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -220.587688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.587688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.587688 (E_RNA) where: Base-Base interactions energy: -84.926 where: short stacking energy: -82.739 Base-Backbone interact. energy: 2.859 local terms energy: -138.521094 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -855.015600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.015600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.015600 (E_RNA) where: Base-Base interactions energy: -590.667 where: short stacking energy: -240.634 Base-Backbone interact. energy: -0.493 local terms energy: -263.855564 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -44.084 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: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -837.177267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.177267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.177267 (E_RNA) where: Base-Base interactions energy: -581.458 where: short stacking energy: -255.579 Base-Backbone interact. energy: -2.002 local terms energy: -253.717405 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -75.436 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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -806.447817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.447817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.447817 (E_RNA) where: Base-Base interactions energy: -554.559 where: short stacking energy: -232.071 Base-Backbone interact. energy: -1.029 local terms energy: -250.860170 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -71.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -747.169410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.169410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.169410 (E_RNA) where: Base-Base interactions energy: -525.865 where: short stacking energy: -232.518 Base-Backbone interact. energy: -0.708 local terms energy: -220.596604 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -62.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -704.658431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.658431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.658431 (E_RNA) where: Base-Base interactions energy: -464.742 where: short stacking energy: -196.898 Base-Backbone interact. energy: -0.907 local terms energy: -239.009225 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -57.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -683.392741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.392741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.392741 (E_RNA) where: Base-Base interactions energy: -473.156 where: short stacking energy: -182.603 Base-Backbone interact. energy: -0.942 local terms energy: -209.294698 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -573.546877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546877 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -151.244 Base-Backbone interact. energy: -1.541 local terms energy: -174.204421 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -443.260155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.260155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.260155 (E_RNA) where: Base-Base interactions energy: -282.431 where: short stacking energy: -125.910 Base-Backbone interact. energy: 4.544 local terms energy: -165.372547 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -401.394074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.394074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.394074 (E_RNA) where: Base-Base interactions energy: -210.655 where: short stacking energy: -103.943 Base-Backbone interact. energy: -1.032 local terms energy: -189.706729 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -17.809 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: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -266.807490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.807490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.807490 (E_RNA) where: Base-Base interactions energy: -122.343 where: short stacking energy: -74.377 Base-Backbone interact. energy: -1.354 local terms energy: -143.111407 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -862.213106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.213106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.213106 (E_RNA) where: Base-Base interactions energy: -591.155 where: short stacking energy: -251.311 Base-Backbone interact. energy: 0.461 local terms energy: -271.519831 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -833.232091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.232091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.232091 (E_RNA) where: Base-Base interactions energy: -565.946 where: short stacking energy: -244.992 Base-Backbone interact. energy: -0.130 local terms energy: -267.156033 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -74.921 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -788.881059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.881059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.881059 (E_RNA) where: Base-Base interactions energy: -545.069 where: short stacking energy: -226.312 Base-Backbone interact. energy: 3.022 local terms energy: -246.834089 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -67.481 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: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -730.179050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.179050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.179050 (E_RNA) where: Base-Base interactions energy: -509.908 where: short stacking energy: -225.515 Base-Backbone interact. energy: -1.980 local terms energy: -218.291107 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -59.962 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: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -712.709944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.709944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.709944 (E_RNA) where: Base-Base interactions energy: -483.839 where: short stacking energy: -209.227 Base-Backbone interact. energy: 2.267 local terms energy: -231.138435 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -60.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -672.880317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.880317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.880317 (E_RNA) where: Base-Base interactions energy: -445.783 where: short stacking energy: -189.929 Base-Backbone interact. energy: -2.562 local terms energy: -224.535273 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -526.410623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.410623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.410623 (E_RNA) where: Base-Base interactions energy: -349.929 where: short stacking energy: -146.189 Base-Backbone interact. energy: -1.191 local terms energy: -175.290608 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -488.715250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.715250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.715250 (E_RNA) where: Base-Base interactions energy: -306.831 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.542 local terms energy: -181.341546 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -38.146 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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -406.078362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.078362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.078362 (E_RNA) where: Base-Base interactions energy: -239.275 where: short stacking energy: -109.938 Base-Backbone interact. energy: 3.104 local terms energy: -169.907442 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -218.099110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.099110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.099110 (E_RNA) where: Base-Base interactions energy: -91.329 where: short stacking energy: -59.146 Base-Backbone interact. energy: -0.266 local terms energy: -126.503988 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: 7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -861.022706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.022706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.022706 (E_RNA) where: Base-Base interactions energy: -606.646 where: short stacking energy: -262.412 Base-Backbone interact. energy: -0.415 local terms energy: -253.961433 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -39.400 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -826.280418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.280418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.280418 (E_RNA) where: Base-Base interactions energy: -569.321 where: short stacking energy: -248.384 Base-Backbone interact. energy: -0.736 local terms energy: -256.223357 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -78.092 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -785.758369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.758369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.758369 (E_RNA) where: Base-Base interactions energy: -533.711 where: short stacking energy: -220.321 Base-Backbone interact. energy: -0.079 local terms energy: -251.968180 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -718.006910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.006910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.006910 (E_RNA) where: Base-Base interactions energy: -499.666 where: short stacking energy: -191.195 Base-Backbone interact. energy: -1.725 local terms energy: -216.616103 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -724.535128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.535128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.535128 (E_RNA) where: Base-Base interactions energy: -496.885 where: short stacking energy: -225.519 Base-Backbone interact. energy: -0.961 local terms energy: -226.689262 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -69.600 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: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -683.964068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.964068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.964068 (E_RNA) where: Base-Base interactions energy: -458.530 where: short stacking energy: -187.115 Base-Backbone interact. energy: -1.465 local terms energy: -223.969276 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -565.414681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.414681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414681 (E_RNA) where: Base-Base interactions energy: -368.935 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.728 local terms energy: -195.752400 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -471.514658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.514658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.514658 (E_RNA) where: Base-Base interactions energy: -292.367 where: short stacking energy: -126.362 Base-Backbone interact. energy: -0.389 local terms energy: -178.759315 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -402.454589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.454589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.454589 (E_RNA) where: Base-Base interactions energy: -237.383 where: short stacking energy: -120.016 Base-Backbone interact. energy: 0.439 local terms energy: -165.511014 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -25.058 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: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -224.818670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.818670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.818670 (E_RNA) where: Base-Base interactions energy: -75.941 where: short stacking energy: -65.249 Base-Backbone interact. energy: 0.090 local terms energy: -148.968158 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: 1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -859.052976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.052976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.052976 (E_RNA) where: Base-Base interactions energy: -592.506 where: short stacking energy: -240.878 Base-Backbone interact. energy: -0.999 local terms energy: -265.548424 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -75.648 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -832.528105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.528105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.528105 (E_RNA) where: Base-Base interactions energy: -577.257 where: short stacking energy: -231.363 Base-Backbone interact. energy: -0.964 local terms energy: -254.307778 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -69.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -789.580490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.580490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.580490 (E_RNA) where: Base-Base interactions energy: -546.396 where: short stacking energy: -237.154 Base-Backbone interact. energy: -0.185 local terms energy: -242.999246 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -66.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -747.857008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.857008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.857008 (E_RNA) where: Base-Base interactions energy: -523.738 where: short stacking energy: -210.781 Base-Backbone interact. energy: -1.322 local terms energy: -222.797515 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -63.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -718.464977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.464977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.464977 (E_RNA) where: Base-Base interactions energy: -489.675 where: short stacking energy: -224.571 Base-Backbone interact. energy: -0.261 local terms energy: -228.529260 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -677.490532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.490532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.490532 (E_RNA) where: Base-Base interactions energy: -465.839 where: short stacking energy: -183.521 Base-Backbone interact. energy: -0.807 local terms energy: -210.843850 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -568.962880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.962880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.962880 (E_RNA) where: Base-Base interactions energy: -381.096 where: short stacking energy: -176.534 Base-Backbone interact. energy: -1.611 local terms energy: -186.255681 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -420.190276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.190276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.190276 (E_RNA) where: Base-Base interactions energy: -257.900 where: short stacking energy: -125.099 Base-Backbone interact. energy: -0.755 local terms energy: -161.534786 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -370.338127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.338127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.338127 (E_RNA) where: Base-Base interactions energy: -236.132 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.124 local terms energy: -134.082009 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -205.513759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.513759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.513759 (E_RNA) where: Base-Base interactions energy: -64.812 where: short stacking energy: -46.356 Base-Backbone interact. energy: 0.488 local terms energy: -141.189766 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: 9.625 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -862.924821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.924821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.924821 (E_RNA) where: Base-Base interactions energy: -595.882 where: short stacking energy: -243.885 Base-Backbone interact. energy: -0.958 local terms energy: -266.085502 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -73.068 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -818.399772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.399772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.399772 (E_RNA) where: Base-Base interactions energy: -551.470 where: short stacking energy: -240.420 Base-Backbone interact. energy: -0.841 local terms energy: -266.088985 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -68.677 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: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -812.915454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.915454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.915454 (E_RNA) where: Base-Base interactions energy: -579.085 where: short stacking energy: -229.251 Base-Backbone interact. energy: 1.528 local terms energy: -235.359117 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -60.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -759.841438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.841438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.841438 (E_RNA) where: Base-Base interactions energy: -528.740 where: short stacking energy: -230.842 Base-Backbone interact. energy: 0.502 local terms energy: -231.603610 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -685.074051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.074051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.074051 (E_RNA) where: Base-Base interactions energy: -449.433 where: short stacking energy: -211.987 Base-Backbone interact. energy: -0.770 local terms energy: -234.870809 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -36.816 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: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -604.422150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.422150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.422150 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -181.959 Base-Backbone interact. energy: -0.572 local terms energy: -204.573463 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -49.061 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: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -653.743387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.743387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.743387 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -176.929 Base-Backbone interact. energy: 0.317 local terms energy: -214.737294 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -51.044 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -439.484070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.484070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.484070 (E_RNA) where: Base-Base interactions energy: -278.141 where: short stacking energy: -124.294 Base-Backbone interact. energy: -0.358 local terms energy: -160.985681 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -325.294334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.294334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.294334 (E_RNA) where: Base-Base interactions energy: -179.328 where: short stacking energy: -94.731 Base-Backbone interact. energy: -1.134 local terms energy: -144.832496 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -9.033 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: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -203.130955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.130955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.130955 (E_RNA) where: Base-Base interactions energy: -76.335 where: short stacking energy: -54.525 Base-Backbone interact. energy: 3.515 local terms energy: -130.311111 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: 10.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -863.959582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.959582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.959582 (E_RNA) where: Base-Base interactions energy: -607.326 where: short stacking energy: -250.102 Base-Backbone interact. energy: -2.059 local terms energy: -254.574270 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -74.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -825.560560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.560560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.560560 (E_RNA) where: Base-Base interactions energy: -574.346 where: short stacking energy: -220.960 Base-Backbone interact. energy: -1.028 local terms energy: -250.186687 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -796.065415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.065415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.065415 (E_RNA) where: Base-Base interactions energy: -557.496 where: short stacking energy: -218.634 Base-Backbone interact. energy: -1.598 local terms energy: -236.971946 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -763.842480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.842480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.842480 (E_RNA) where: Base-Base interactions energy: -534.306 where: short stacking energy: -232.132 Base-Backbone interact. energy: -1.002 local terms energy: -228.533829 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -60.559 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: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -713.092056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.092056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.092056 (E_RNA) where: Base-Base interactions energy: -492.931 where: short stacking energy: -230.503 Base-Backbone interact. energy: -0.709 local terms energy: -219.452274 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -64.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -611.901622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.901622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.901622 (E_RNA) where: Base-Base interactions energy: -410.560 where: short stacking energy: -178.950 Base-Backbone interact. energy: -1.400 local terms energy: -199.941825 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -43.817 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: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -642.573189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.573189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.573189 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -198.552 Base-Backbone interact. energy: -1.253 local terms energy: -210.058883 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -50.442 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -491.784977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.784977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.784977 (E_RNA) where: Base-Base interactions energy: -298.126 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.153 local terms energy: -193.505752 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -349.773676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.773676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.773676 (E_RNA) where: Base-Base interactions energy: -203.159 where: short stacking energy: -96.583 Base-Backbone interact. energy: 2.400 local terms energy: -149.014488 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -13.563 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: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -209.390459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.390459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.390459 (E_RNA) where: Base-Base interactions energy: -73.273 where: short stacking energy: -70.557 Base-Backbone interact. energy: -0.623 local terms energy: -135.494153 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: 1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -855.187705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.187705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.187705 (E_RNA) where: Base-Base interactions energy: -584.319 where: short stacking energy: -246.645 Base-Backbone interact. energy: -0.842 local terms energy: -270.027310 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -78.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -819.033809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.033809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.033809 (E_RNA) where: Base-Base interactions energy: -574.202 where: short stacking energy: -232.863 Base-Backbone interact. energy: -0.664 local terms energy: -244.167967 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -71.382 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: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -791.216739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.216739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.216739 (E_RNA) where: Base-Base interactions energy: -557.398 where: short stacking energy: -238.370 Base-Backbone interact. energy: -0.170 local terms energy: -233.647979 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -66.872 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: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -748.550074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.550074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.550074 (E_RNA) where: Base-Base interactions energy: -515.823 where: short stacking energy: -214.487 Base-Backbone interact. energy: -1.643 local terms energy: -231.084990 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -57.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -721.825669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.825669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.825669 (E_RNA) where: Base-Base interactions energy: -481.966 where: short stacking energy: -220.088 Base-Backbone interact. energy: -0.569 local terms energy: -239.291220 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -72.485 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: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -642.822373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.822373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.822373 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -189.618 Base-Backbone interact. energy: -0.916 local terms energy: -199.113149 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -612.447329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.447329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.447329 (E_RNA) where: Base-Base interactions energy: -401.396 where: short stacking energy: -183.779 Base-Backbone interact. energy: -0.168 local terms energy: -210.883306 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -487.628682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.628682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.628682 (E_RNA) where: Base-Base interactions energy: -322.469 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.917 local terms energy: -164.242541 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -18.767 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: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -366.176055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.176055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.176055 (E_RNA) where: Base-Base interactions energy: -209.496 where: short stacking energy: -119.388 Base-Backbone interact. energy: 1.530 local terms energy: -158.210093 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -216.148099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.148099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.148099 (E_RNA) where: Base-Base interactions energy: -87.199 where: short stacking energy: -65.684 Base-Backbone interact. energy: -1.345 local terms energy: -127.603828 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: 3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -853.810370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.810370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.810370 (E_RNA) where: Base-Base interactions energy: -585.661 where: short stacking energy: -250.564 Base-Backbone interact. energy: -2.043 local terms energy: -266.105641 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -42.350 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: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -821.470842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.470842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.470842 (E_RNA) where: Base-Base interactions energy: -573.798 where: short stacking energy: -246.524 Base-Backbone interact. energy: 0.041 local terms energy: -247.714245 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -69.014 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -795.237629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.237629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.237629 (E_RNA) where: Base-Base interactions energy: -556.678 where: short stacking energy: -249.045 Base-Backbone interact. energy: -0.528 local terms energy: -238.032138 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -18.986 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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -727.566569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.566569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.566569 (E_RNA) where: Base-Base interactions energy: -498.775 where: short stacking energy: -218.374 Base-Backbone interact. energy: 0.760 local terms energy: -229.551583 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -57.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -716.417643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.417643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.417643 (E_RNA) where: Base-Base interactions energy: -477.957 where: short stacking energy: -222.725 Base-Backbone interact. energy: -0.866 local terms energy: -237.595141 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -73.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -620.212504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.212504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.212504 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.733 local terms energy: -205.116146 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -610.657370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.657370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.657370 (E_RNA) where: Base-Base interactions energy: -401.340 where: short stacking energy: -177.634 Base-Backbone interact. energy: -0.758 local terms energy: -208.559623 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -44.912 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: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -452.267629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.267629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.267629 (E_RNA) where: Base-Base interactions energy: -292.231 where: short stacking energy: -139.948 Base-Backbone interact. energy: -1.293 local terms energy: -158.743058 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -308.877316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.877316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.877316 (E_RNA) where: Base-Base interactions energy: -148.337 where: short stacking energy: -92.385 Base-Backbone interact. energy: -1.486 local terms energy: -159.053682 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -15.268 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: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -196.255497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.255497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.255497 (E_RNA) where: Base-Base interactions energy: -77.001 where: short stacking energy: -62.676 Base-Backbone interact. energy: 1.110 local terms energy: -120.364045 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: 1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -859.150402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.150402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.150402 (E_RNA) where: Base-Base interactions energy: -590.914 where: short stacking energy: -253.661 Base-Backbone interact. energy: -2.168 local terms energy: -266.067958 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -805.823733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.823733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.823733 (E_RNA) where: Base-Base interactions energy: -571.613 where: short stacking energy: -240.820 Base-Backbone interact. energy: -0.259 local terms energy: -233.951014 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -787.604145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.604145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.604145 (E_RNA) where: Base-Base interactions energy: -543.449 where: short stacking energy: -228.738 Base-Backbone interact. energy: -1.068 local terms energy: -243.086526 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -72.315 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: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -756.294172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.294172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.294172 (E_RNA) where: Base-Base interactions energy: -513.997 where: short stacking energy: -220.344 Base-Backbone interact. energy: -1.349 local terms energy: -240.947825 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -59.182 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: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -724.278526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.278526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.278526 (E_RNA) where: Base-Base interactions energy: -483.336 where: short stacking energy: -225.360 Base-Backbone interact. energy: -1.868 local terms energy: -239.074764 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -70.623 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: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -630.789105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.789105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.789105 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -192.996 Base-Backbone interact. energy: -1.148 local terms energy: -196.218650 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -52.617 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: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -589.561712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561712 (E_RNA) where: Base-Base interactions energy: -368.863 where: short stacking energy: -170.681 Base-Backbone interact. energy: 2.618 local terms energy: -223.316926 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -27.981 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: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -461.318747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.318747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.318747 (E_RNA) where: Base-Base interactions energy: -285.740 where: short stacking energy: -131.188 Base-Backbone interact. energy: -0.821 local terms energy: -174.757896 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -28.343 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: 253 Temperature: 1.300000 Total energy: -309.691740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.691740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.691740 (E_RNA) where: Base-Base interactions energy: -164.931 where: short stacking energy: -96.246 Base-Backbone interact. energy: 4.661 local terms energy: -149.421872 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -199.479900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.479900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.479900 (E_RNA) where: Base-Base interactions energy: -70.449 where: short stacking energy: -53.651 Base-Backbone interact. energy: -1.044 local terms energy: -127.986772 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: 5.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -846.710072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.710072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.710072 (E_RNA) where: Base-Base interactions energy: -604.600 where: short stacking energy: -246.385 Base-Backbone interact. energy: -0.792 local terms energy: -241.317870 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -69.224 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: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -800.169553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.169553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.169553 (E_RNA) where: Base-Base interactions energy: -551.101 where: short stacking energy: -229.989 Base-Backbone interact. energy: -0.732 local terms energy: -248.336189 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -71.616 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -787.435639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.435639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.435639 (E_RNA) where: Base-Base interactions energy: -548.514 where: short stacking energy: -227.777 Base-Backbone interact. energy: -0.417 local terms energy: -238.505034 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -744.743165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.743165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.743165 (E_RNA) where: Base-Base interactions energy: -518.455 where: short stacking energy: -225.807 Base-Backbone interact. energy: -1.371 local terms energy: -224.917774 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -683.429991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.429991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.429991 (E_RNA) where: Base-Base interactions energy: -450.355 where: short stacking energy: -199.541 Base-Backbone interact. energy: -0.681 local terms energy: -232.393876 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -59.821 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: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -620.123275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.123275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.123275 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.992 local terms energy: -204.982658 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -41.212 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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -557.888107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.888107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.888107 (E_RNA) where: Base-Base interactions energy: -354.682 where: short stacking energy: -162.447 Base-Backbone interact. energy: -3.047 local terms energy: -200.160016 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -43.007 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: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -421.821764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.821764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.821764 (E_RNA) where: Base-Base interactions energy: -239.604 where: short stacking energy: -114.891 Base-Backbone interact. energy: -1.061 local terms energy: -181.156991 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -16.648 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -249.477420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.477420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.477420 (E_RNA) where: Base-Base interactions energy: -102.352 where: short stacking energy: -64.155 Base-Backbone interact. energy: -0.318 local terms energy: -146.807891 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: 0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -305.719929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.719929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.719929 (E_RNA) where: Base-Base interactions energy: -155.151 where: short stacking energy: -80.152 Base-Backbone interact. energy: -0.251 local terms energy: -150.317647 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -843.356255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.356255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.356255 (E_RNA) where: Base-Base interactions energy: -585.127 where: short stacking energy: -251.819 Base-Backbone interact. energy: -0.248 local terms energy: -257.981317 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -78.235 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -809.567653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.567653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.567653 (E_RNA) where: Base-Base interactions energy: -564.065 where: short stacking energy: -238.237 Base-Backbone interact. energy: -0.391 local terms energy: -245.111245 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -63.202 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -792.231276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.231276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.231276 (E_RNA) where: Base-Base interactions energy: -562.853 where: short stacking energy: -245.213 Base-Backbone interact. energy: -0.490 local terms energy: -228.888271 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -64.560 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -757.150404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.150404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.150404 (E_RNA) where: Base-Base interactions energy: -517.485 where: short stacking energy: -213.682 Base-Backbone interact. energy: -1.267 local terms energy: -238.398641 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -58.946 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: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -676.220406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.220406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.220406 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -195.430 Base-Backbone interact. energy: -1.179 local terms energy: -233.469708 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -56.023 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: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -627.343830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.343830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.343830 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -183.345 Base-Backbone interact. energy: 0.451 local terms energy: -198.055137 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -43.239 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: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -575.731843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.731843 (E_RNA) where: Base-Base interactions energy: -380.979 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.554 local terms energy: -194.198687 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -44.820 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: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -421.541095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.541095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.541095 (E_RNA) where: Base-Base interactions energy: -255.702 where: short stacking energy: -121.829 Base-Backbone interact. energy: -0.616 local terms energy: -165.223853 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -217.137262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.137262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.137262 (E_RNA) where: Base-Base interactions energy: -79.947 where: short stacking energy: -77.957 Base-Backbone interact. energy: 2.248 local terms energy: -139.438017 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -284.446316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.446316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.446316 (E_RNA) where: Base-Base interactions energy: -144.654 where: short stacking energy: -82.230 Base-Backbone interact. energy: 1.343 local terms energy: -141.135963 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -860.299870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.299870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.299870 (E_RNA) where: Base-Base interactions energy: -600.738 where: short stacking energy: -264.933 Base-Backbone interact. energy: 0.268 local terms energy: -259.829972 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -74.530 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: 256 Temperature: 0.950000 Total energy: -816.728294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.728294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.728294 (E_RNA) where: Base-Base interactions energy: -564.339 where: short stacking energy: -240.371 Base-Backbone interact. energy: -1.045 local terms energy: -251.344977 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -67.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -798.818269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.818269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.818269 (E_RNA) where: Base-Base interactions energy: -559.656 where: short stacking energy: -241.837 Base-Backbone interact. energy: -1.492 local terms energy: -237.670368 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -67.463 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: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -740.497202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.497202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.497202 (E_RNA) where: Base-Base interactions energy: -515.814 where: short stacking energy: -221.833 Base-Backbone interact. energy: -0.540 local terms energy: -224.143524 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -56.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -711.773977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.773977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.773977 (E_RNA) where: Base-Base interactions energy: -489.029 where: short stacking energy: -212.235 Base-Backbone interact. energy: 0.065 local terms energy: -222.810565 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -59.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -644.516367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.516367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.516367 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -181.381 Base-Backbone interact. energy: -3.495 local terms energy: -217.652209 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -54.029 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -587.973830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.973830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973830 (E_RNA) where: Base-Base interactions energy: -389.025 where: short stacking energy: -161.771 Base-Backbone interact. energy: -2.451 local terms energy: -196.498132 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -417.231417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.231417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.231417 (E_RNA) where: Base-Base interactions energy: -232.605 where: short stacking energy: -93.780 Base-Backbone interact. energy: -0.207 local terms energy: -184.419679 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -219.173310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.173310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.173310 (E_RNA) where: Base-Base interactions energy: -91.812 where: short stacking energy: -67.940 Base-Backbone interact. energy: 2.891 local terms energy: -130.251864 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: 1.027 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: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -206.790940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.790940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.790940 (E_RNA) where: Base-Base interactions energy: -53.665 where: short stacking energy: -50.692 Base-Backbone interact. energy: 0.590 local terms energy: -153.715859 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: 2.140 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: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -826.474121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.474121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.474121 (E_RNA) where: Base-Base interactions energy: -575.610 where: short stacking energy: -243.146 Base-Backbone interact. energy: -0.962 local terms energy: -249.901554 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -64.144 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: 257 Temperature: 0.950000 Total energy: -823.064377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.064377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.064377 (E_RNA) where: Base-Base interactions energy: -557.371 where: short stacking energy: -236.579 Base-Backbone interact. energy: -0.963 local terms energy: -264.730102 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -70.716 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: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -807.186457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.186457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.186457 (E_RNA) where: Base-Base interactions energy: -555.454 where: short stacking energy: -246.539 Base-Backbone interact. energy: 2.595 local terms energy: -254.327380 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -72.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -745.934242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.934242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.934242 (E_RNA) where: Base-Base interactions energy: -511.344 where: short stacking energy: -204.079 Base-Backbone interact. energy: -0.884 local terms energy: -233.706482 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -688.888611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.888611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.888611 (E_RNA) where: Base-Base interactions energy: -466.031 where: short stacking energy: -182.605 Base-Backbone interact. energy: -0.690 local terms energy: -222.167634 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -50.519 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: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -653.259128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.259128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.259128 (E_RNA) where: Base-Base interactions energy: -443.372 where: short stacking energy: -177.969 Base-Backbone interact. energy: 0.858 local terms energy: -210.745252 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -513.140216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.140216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.140216 (E_RNA) where: Base-Base interactions energy: -322.790 where: short stacking energy: -148.733 Base-Backbone interact. energy: 3.356 local terms energy: -193.706768 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -38.909 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: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -397.984426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.984426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.984426 (E_RNA) where: Base-Base interactions energy: -229.881 where: short stacking energy: -112.381 Base-Backbone interact. energy: -0.341 local terms energy: -167.762679 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -19.850 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: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -259.723796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.723796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.723796 (E_RNA) where: Base-Base interactions energy: -90.384 where: short stacking energy: -88.972 Base-Backbone interact. energy: 0.769 local terms energy: -170.109015 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -6.812 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: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -198.050007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.050007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.050007 (E_RNA) where: Base-Base interactions energy: -91.621 where: short stacking energy: -67.916 Base-Backbone interact. energy: 1.657 local terms energy: -108.085609 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: 13.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -844.622432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.622432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.622432 (E_RNA) where: Base-Base interactions energy: -594.490 where: short stacking energy: -249.643 Base-Backbone interact. energy: -0.292 local terms energy: -249.840571 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -72.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -824.067146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.067146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.067146 (E_RNA) where: Base-Base interactions energy: -580.940 where: short stacking energy: -244.568 Base-Backbone interact. energy: -0.987 local terms energy: -242.140200 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -793.165252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.165252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.165252 (E_RNA) where: Base-Base interactions energy: -544.614 where: short stacking energy: -246.842 Base-Backbone interact. energy: -0.367 local terms energy: -248.184580 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -71.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -755.957971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.957971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.957971 (E_RNA) where: Base-Base interactions energy: -516.700 where: short stacking energy: -218.758 Base-Backbone interact. energy: -1.152 local terms energy: -238.105823 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -712.280994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.280994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.280994 (E_RNA) where: Base-Base interactions energy: -472.568 where: short stacking energy: -203.174 Base-Backbone interact. energy: -0.594 local terms energy: -239.118124 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -37.153 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -637.612303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.612303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.612303 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -179.426 Base-Backbone interact. energy: -0.176 local terms energy: -225.844804 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -531.004085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.004085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.004085 (E_RNA) where: Base-Base interactions energy: -349.224 where: short stacking energy: -162.158 Base-Backbone interact. energy: 0.686 local terms energy: -182.466244 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -428.917597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.917597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.917597 (E_RNA) where: Base-Base interactions energy: -267.243 where: short stacking energy: -129.224 Base-Backbone interact. energy: -0.013 local terms energy: -161.661675 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -308.039388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.039388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.039388 (E_RNA) where: Base-Base interactions energy: -166.484 where: short stacking energy: -93.399 Base-Backbone interact. energy: -2.581 local terms energy: -138.973793 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.467 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: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -314.705359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.705359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.705359 (E_RNA) where: Base-Base interactions energy: -173.700 where: short stacking energy: -80.383 Base-Backbone interact. energy: -1.979 local terms energy: -139.026680 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -852.481439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.481439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.481439 (E_RNA) where: Base-Base interactions energy: -581.378 where: short stacking energy: -256.364 Base-Backbone interact. energy: -0.616 local terms energy: -270.487883 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -76.792 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: 259 Temperature: 0.950000 Total energy: -824.791484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.791484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.791484 (E_RNA) where: Base-Base interactions energy: -582.826 where: short stacking energy: -228.460 Base-Backbone interact. energy: 0.706 local terms energy: -242.671642 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -62.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -795.814568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.814568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.814568 (E_RNA) where: Base-Base interactions energy: -554.613 where: short stacking energy: -236.263 Base-Backbone interact. energy: -1.616 local terms energy: -239.585692 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -68.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -757.585776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.585776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.585776 (E_RNA) where: Base-Base interactions energy: -511.584 where: short stacking energy: -231.326 Base-Backbone interact. energy: -0.520 local terms energy: -245.481588 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -69.559 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: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -719.425665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.425665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.425665 (E_RNA) where: Base-Base interactions energy: -502.702 where: short stacking energy: -214.601 Base-Backbone interact. energy: -1.696 local terms energy: -215.027571 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -658.734595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.734595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.734595 (E_RNA) where: Base-Base interactions energy: -446.691 where: short stacking energy: -187.892 Base-Backbone interact. energy: -1.238 local terms energy: -210.806454 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -493.716638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.716638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.716638 (E_RNA) where: Base-Base interactions energy: -307.994 where: short stacking energy: -137.560 Base-Backbone interact. energy: -0.641 local terms energy: -185.081519 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -21.993 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: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -407.994615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.994615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.994615 (E_RNA) where: Base-Base interactions energy: -247.691 where: short stacking energy: -134.249 Base-Backbone interact. energy: -0.647 local terms energy: -159.657156 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -300.870317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.870317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.870317 (E_RNA) where: Base-Base interactions energy: -170.912 where: short stacking energy: -100.652 Base-Backbone interact. energy: -0.437 local terms energy: -129.521510 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -352.620704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.620704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.620704 (E_RNA) where: Base-Base interactions energy: -200.137 where: short stacking energy: -104.446 Base-Backbone interact. energy: -0.200 local terms energy: -152.283653 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -843.685498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.685498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.685498 (E_RNA) where: Base-Base interactions energy: -577.149 where: short stacking energy: -227.312 Base-Backbone interact. energy: -0.963 local terms energy: -265.574006 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -75.097 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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -828.864679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.864679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.864679 (E_RNA) where: Base-Base interactions energy: -573.106 where: short stacking energy: -243.439 Base-Backbone interact. energy: 0.465 local terms energy: -256.223410 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -40.063 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -801.576645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.576645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.576645 (E_RNA) where: Base-Base interactions energy: -553.448 where: short stacking energy: -237.295 Base-Backbone interact. energy: -0.562 local terms energy: -247.566727 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -62.632 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: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -755.953641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.953641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.953641 (E_RNA) where: Base-Base interactions energy: -509.046 where: short stacking energy: -225.961 Base-Backbone interact. energy: 5.868 local terms energy: -252.775630 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -68.892 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -720.312209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.312209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.312209 (E_RNA) where: Base-Base interactions energy: -504.987 where: short stacking energy: -211.724 Base-Backbone interact. energy: -0.223 local terms energy: -215.102496 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -661.923046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.923046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.923046 (E_RNA) where: Base-Base interactions energy: -442.309 where: short stacking energy: -188.976 Base-Backbone interact. energy: -1.556 local terms energy: -218.057996 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -534.342798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.342798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.342798 (E_RNA) where: Base-Base interactions energy: -339.356 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.956 local terms energy: -194.030845 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -436.714500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.714500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.714500 (E_RNA) where: Base-Base interactions energy: -271.644 where: short stacking energy: -123.716 Base-Backbone interact. energy: -1.428 local terms energy: -163.642495 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -368.549703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.549703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.549703 (E_RNA) where: Base-Base interactions energy: -206.734 where: short stacking energy: -99.815 Base-Backbone interact. energy: -2.851 local terms energy: -158.965346 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -299.846323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.846323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.846323 (E_RNA) where: Base-Base interactions energy: -155.775 where: short stacking energy: -99.148 Base-Backbone interact. energy: -0.682 local terms energy: -143.389466 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -11.878 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: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -830.865424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.865424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.865424 (E_RNA) where: Base-Base interactions energy: -570.085 where: short stacking energy: -235.246 Base-Backbone interact. energy: 0.879 local terms energy: -261.659056 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -69.663 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: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -841.695001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.695001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.695001 (E_RNA) where: Base-Base interactions energy: -576.269 where: short stacking energy: -238.845 Base-Backbone interact. energy: -2.528 local terms energy: -262.897628 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -74.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -807.494064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.494064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.494064 (E_RNA) where: Base-Base interactions energy: -569.987 where: short stacking energy: -236.259 Base-Backbone interact. energy: -2.039 local terms energy: -235.467603 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -69.857 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -757.375160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.375160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.375160 (E_RNA) where: Base-Base interactions energy: -522.772 where: short stacking energy: -223.992 Base-Backbone interact. energy: -0.482 local terms energy: -234.121332 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -64.661 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: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -714.330712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.330712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.330712 (E_RNA) where: Base-Base interactions energy: -494.831 where: short stacking energy: -191.225 Base-Backbone interact. energy: -1.472 local terms energy: -218.028057 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -36.756 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: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -644.747848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.747848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.747848 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -175.500 Base-Backbone interact. energy: -2.049 local terms energy: -207.156219 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -555.343778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.343778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.343778 (E_RNA) where: Base-Base interactions energy: -361.643 where: short stacking energy: -156.907 Base-Backbone interact. energy: -1.259 local terms energy: -192.441411 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -456.085374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.085374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.085374 (E_RNA) where: Base-Base interactions energy: -297.470 where: short stacking energy: -151.179 Base-Backbone interact. energy: -1.110 local terms energy: -157.505397 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -28.916 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: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -373.300034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.300034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.300034 (E_RNA) where: Base-Base interactions energy: -215.713 where: short stacking energy: -118.668 Base-Backbone interact. energy: -0.358 local terms energy: -157.228901 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -265.989514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.989514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.989514 (E_RNA) where: Base-Base interactions energy: -121.062 where: short stacking energy: -65.719 Base-Backbone interact. energy: -3.061 local terms energy: -141.867034 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: 5.454 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -863.090899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.090899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.090899 (E_RNA) where: Base-Base interactions energy: -588.457 where: short stacking energy: -225.719 Base-Backbone interact. energy: -2.393 local terms energy: -272.241213 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -76.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -814.461926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.461926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.461926 (E_RNA) where: Base-Base interactions energy: -568.720 where: short stacking energy: -230.808 Base-Backbone interact. energy: -1.145 local terms energy: -244.596436 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -71.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -808.580228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.580228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.580228 (E_RNA) where: Base-Base interactions energy: -549.088 where: short stacking energy: -240.991 Base-Backbone interact. energy: -1.451 local terms energy: -258.041898 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -70.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -772.756206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.756206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.756206 (E_RNA) where: Base-Base interactions energy: -544.389 where: short stacking energy: -248.893 Base-Backbone interact. energy: -0.226 local terms energy: -228.141044 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -70.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -723.711521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.711521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.711521 (E_RNA) where: Base-Base interactions energy: -494.333 where: short stacking energy: -214.483 Base-Backbone interact. energy: -1.453 local terms energy: -227.925397 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -646.848599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.848599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.848599 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -171.406 Base-Backbone interact. energy: -2.001 local terms energy: -213.126447 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -569.689441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.689441 (E_RNA) where: Base-Base interactions energy: -373.373 where: short stacking energy: -164.531 Base-Backbone interact. energy: 0.918 local terms energy: -197.234657 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -467.208498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.208498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.208498 (E_RNA) where: Base-Base interactions energy: -296.090 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.532 local terms energy: -170.586755 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -37.042 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -383.850826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.850826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.850826 (E_RNA) where: Base-Base interactions energy: -216.571 where: short stacking energy: -120.293 Base-Backbone interact. energy: 0.886 local terms energy: -168.166256 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -297.146472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.146472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.146472 (E_RNA) where: Base-Base interactions energy: -154.708 where: short stacking energy: -71.398 Base-Backbone interact. energy: -0.533 local terms energy: -141.905792 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: 3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -844.683895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.683895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.683895 (E_RNA) where: Base-Base interactions energy: -577.457 where: short stacking energy: -245.719 Base-Backbone interact. energy: -0.402 local terms energy: -266.824910 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -76.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -827.225291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.225291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.225291 (E_RNA) where: Base-Base interactions energy: -585.502 where: short stacking energy: -236.440 Base-Backbone interact. energy: -0.213 local terms energy: -241.509940 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -69.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -806.543235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.543235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.543235 (E_RNA) where: Base-Base interactions energy: -550.585 where: short stacking energy: -247.650 Base-Backbone interact. energy: 0.247 local terms energy: -256.204438 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -75.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -793.525460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.525460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.525460 (E_RNA) where: Base-Base interactions energy: -538.056 where: short stacking energy: -250.254 Base-Backbone interact. energy: 0.133 local terms energy: -255.602785 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -756.385678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.385678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.385678 (E_RNA) where: Base-Base interactions energy: -521.785 where: short stacking energy: -226.047 Base-Backbone interact. energy: 0.626 local terms energy: -235.227206 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -27.273 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: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -649.434140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.434140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.434140 (E_RNA) where: Base-Base interactions energy: -452.398 where: short stacking energy: -187.353 Base-Backbone interact. energy: -0.914 local terms energy: -196.122192 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -43.513 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: 263 Temperature: 1.200000 Total energy: -578.595271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.595271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.595271 (E_RNA) where: Base-Base interactions energy: -385.116 where: short stacking energy: -166.436 Base-Backbone interact. energy: 0.939 local terms energy: -194.417616 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -39.894 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: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -491.477732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.477732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.477732 (E_RNA) where: Base-Base interactions energy: -301.541 where: short stacking energy: -141.355 Base-Backbone interact. energy: -1.711 local terms energy: -188.226050 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -32.473 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: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -431.641019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.641019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.641019 (E_RNA) where: Base-Base interactions energy: -269.675 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.767 local terms energy: -161.198365 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -269.014724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.014724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.014724 (E_RNA) where: Base-Base interactions energy: -130.970 where: short stacking energy: -81.101 Base-Backbone interact. energy: -0.824 local terms energy: -137.221240 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: 4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -833.898549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.898549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.898549 (E_RNA) where: Base-Base interactions energy: -581.070 where: short stacking energy: -248.246 Base-Backbone interact. energy: -1.926 local terms energy: -250.903145 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -75.232 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: 264 Temperature: 0.950000 Total energy: -816.235628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.235628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.235628 (E_RNA) where: Base-Base interactions energy: -571.291 where: short stacking energy: -234.248 Base-Backbone interact. energy: -1.766 local terms energy: -243.178828 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -67.150 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -779.695979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.695979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.695979 (E_RNA) where: Base-Base interactions energy: -517.393 where: short stacking energy: -222.646 Base-Backbone interact. energy: 1.199 local terms energy: -263.502677 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -73.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -787.392556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.392556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.392556 (E_RNA) where: Base-Base interactions energy: -539.672 where: short stacking energy: -230.919 Base-Backbone interact. energy: -1.918 local terms energy: -245.802699 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -737.235328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.235328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.235328 (E_RNA) where: Base-Base interactions energy: -514.949 where: short stacking energy: -213.379 Base-Backbone interact. energy: -0.313 local terms energy: -221.973429 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -64.098 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: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -665.532087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.532087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.532087 (E_RNA) where: Base-Base interactions energy: -450.399 where: short stacking energy: -181.238 Base-Backbone interact. energy: -0.474 local terms energy: -214.658515 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -51.820 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -575.604061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.604061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.604061 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -178.024 Base-Backbone interact. energy: 1.631 local terms energy: -192.492038 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -27.149 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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -518.156340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.156340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.156340 (E_RNA) where: Base-Base interactions energy: -334.780 where: short stacking energy: -147.143 Base-Backbone interact. energy: -0.623 local terms energy: -182.753006 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -438.074774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.074774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.074774 (E_RNA) where: Base-Base interactions energy: -268.347 where: short stacking energy: -117.686 Base-Backbone interact. energy: -0.739 local terms energy: -168.989337 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -290.201212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.201212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.201212 (E_RNA) where: Base-Base interactions energy: -158.521 where: short stacking energy: -91.800 Base-Backbone interact. energy: -1.445 local terms energy: -130.235297 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -852.442137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.442137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.442137 (E_RNA) where: Base-Base interactions energy: -591.242 where: short stacking energy: -252.445 Base-Backbone interact. energy: 0.144 local terms energy: -261.343911 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -42.562 tors. eta vs tors. theta energy: -72.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -805.270611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.270611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.270611 (E_RNA) where: Base-Base interactions energy: -548.715 where: short stacking energy: -247.924 Base-Backbone interact. energy: -1.167 local terms energy: -255.388637 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -74.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -788.225451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.225451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.225451 (E_RNA) where: Base-Base interactions energy: -547.882 where: short stacking energy: -220.287 Base-Backbone interact. energy: 6.782 local terms energy: -247.125439 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -65.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -790.633733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.633733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.633733 (E_RNA) where: Base-Base interactions energy: -546.050 where: short stacking energy: -222.766 Base-Backbone interact. energy: 0.294 local terms energy: -244.878335 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -63.243 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: 265 Temperature: 1.100000 Total energy: -752.212451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.212451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.212451 (E_RNA) where: Base-Base interactions energy: -518.677 where: short stacking energy: -202.675 Base-Backbone interact. energy: 2.012 local terms energy: -235.547654 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -59.017 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -677.841563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.841563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.841563 (E_RNA) where: Base-Base interactions energy: -460.871 where: short stacking energy: -195.049 Base-Backbone interact. energy: -2.247 local terms energy: -214.724090 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -550.090155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.090155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.090155 (E_RNA) where: Base-Base interactions energy: -351.222 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.859 local terms energy: -198.009727 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -37.927 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -566.085943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.085943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.085943 (E_RNA) where: Base-Base interactions energy: -371.044 where: short stacking energy: -165.293 Base-Backbone interact. energy: 1.323 local terms energy: -196.365213 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -457.055580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.055580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.055580 (E_RNA) where: Base-Base interactions energy: -284.603 where: short stacking energy: -129.801 Base-Backbone interact. energy: -0.461 local terms energy: -171.992042 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -20.671 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: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -241.454361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.454361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.454361 (E_RNA) where: Base-Base interactions energy: -113.368 where: short stacking energy: -78.166 Base-Backbone interact. energy: -0.441 local terms energy: -127.644917 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -858.398144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.398144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.398144 (E_RNA) where: Base-Base interactions energy: -603.813 where: short stacking energy: -255.480 Base-Backbone interact. energy: -0.366 local terms energy: -254.219412 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -75.530 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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -787.049245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.049245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.049245 (E_RNA) where: Base-Base interactions energy: -542.458 where: short stacking energy: -237.005 Base-Backbone interact. energy: -1.913 local terms energy: -242.677575 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -67.578 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: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -819.799076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.799076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.799076 (E_RNA) where: Base-Base interactions energy: -560.982 where: short stacking energy: -240.666 Base-Backbone interact. energy: -0.904 local terms energy: -257.913946 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -69.890 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -778.823160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.823160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.823160 (E_RNA) where: Base-Base interactions energy: -545.573 where: short stacking energy: -217.385 Base-Backbone interact. energy: -0.099 local terms energy: -233.150986 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -60.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -737.233494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.233494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.233494 (E_RNA) where: Base-Base interactions energy: -521.197 where: short stacking energy: -222.161 Base-Backbone interact. energy: 0.453 local terms energy: -216.489674 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -659.866804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.866804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.866804 (E_RNA) where: Base-Base interactions energy: -467.682 where: short stacking energy: -193.270 Base-Backbone interact. energy: -1.921 local terms energy: -190.263440 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -566.502759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.502759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.502759 (E_RNA) where: Base-Base interactions energy: -363.624 where: short stacking energy: -164.362 Base-Backbone interact. energy: -3.283 local terms energy: -199.595755 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -542.617330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.617330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.617330 (E_RNA) where: Base-Base interactions energy: -359.380 where: short stacking energy: -148.697 Base-Backbone interact. energy: -1.904 local terms energy: -181.332577 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -457.723399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.723399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.723399 (E_RNA) where: Base-Base interactions energy: -302.173 where: short stacking energy: -122.487 Base-Backbone interact. energy: 1.259 local terms energy: -156.809437 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -13.815 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: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -205.547724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.547724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.547724 (E_RNA) where: Base-Base interactions energy: -59.578 where: short stacking energy: -50.742 Base-Backbone interact. energy: -1.767 local terms energy: -144.202547 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: 7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -847.200790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.200790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.200790 (E_RNA) where: Base-Base interactions energy: -577.957 where: short stacking energy: -255.570 Base-Backbone interact. energy: -1.858 local terms energy: -267.385254 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -80.733 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: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -817.036807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.036807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.036807 (E_RNA) where: Base-Base interactions energy: -580.675 where: short stacking energy: -240.507 Base-Backbone interact. energy: -1.509 local terms energy: -234.852626 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -773.475054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.475054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.475054 (E_RNA) where: Base-Base interactions energy: -531.934 where: short stacking energy: -233.230 Base-Backbone interact. energy: -0.724 local terms energy: -240.817051 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -69.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -766.087752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.087752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.087752 (E_RNA) where: Base-Base interactions energy: -529.624 where: short stacking energy: -203.659 Base-Backbone interact. energy: -1.529 local terms energy: -234.935046 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -56.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -721.443618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.443618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.443618 (E_RNA) where: Base-Base interactions energy: -496.309 where: short stacking energy: -194.157 Base-Backbone interact. energy: 0.166 local terms energy: -225.301120 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -55.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -656.542415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.542415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.542415 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -186.457 Base-Backbone interact. energy: 2.467 local terms energy: -229.001191 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -49.960 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -554.987270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.987270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.987270 (E_RNA) where: Base-Base interactions energy: -377.340 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.166 local terms energy: -177.481536 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -517.253442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.253442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.253442 (E_RNA) where: Base-Base interactions energy: -341.591 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.360 local terms energy: -175.302896 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -36.680 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -458.830386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.830386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.830386 (E_RNA) where: Base-Base interactions energy: -304.947 where: short stacking energy: -139.746 Base-Backbone interact. energy: 0.365 local terms energy: -154.248308 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -24.286 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: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -219.353073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.353073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.353073 (E_RNA) where: Base-Base interactions energy: -96.882 where: short stacking energy: -78.694 Base-Backbone interact. energy: 1.136 local terms energy: -123.607341 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -873.254064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.254064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.254064 (E_RNA) where: Base-Base interactions energy: -597.817 where: short stacking energy: -252.932 Base-Backbone interact. energy: 1.030 local terms energy: -276.466986 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -40.890 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: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -810.797003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.797003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.797003 (E_RNA) where: Base-Base interactions energy: -565.631 where: short stacking energy: -233.811 Base-Backbone interact. energy: 0.072 local terms energy: -245.237573 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -65.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -789.785447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.785447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.785447 (E_RNA) where: Base-Base interactions energy: -546.875 where: short stacking energy: -230.757 Base-Backbone interact. energy: 0.076 local terms energy: -242.986634 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -63.632 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: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -751.875897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.875897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.875897 (E_RNA) where: Base-Base interactions energy: -512.544 where: short stacking energy: -242.073 Base-Backbone interact. energy: 0.799 local terms energy: -240.130611 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -66.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -717.144272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.144272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.144272 (E_RNA) where: Base-Base interactions energy: -487.528 where: short stacking energy: -200.448 Base-Backbone interact. energy: -0.403 local terms energy: -229.213119 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -661.565501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.565501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.565501 (E_RNA) where: Base-Base interactions energy: -446.482 where: short stacking energy: -182.567 Base-Backbone interact. energy: -1.374 local terms energy: -213.709914 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -565.485204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.485204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.485204 (E_RNA) where: Base-Base interactions energy: -380.600 where: short stacking energy: -168.936 Base-Backbone interact. energy: 2.170 local terms energy: -187.054768 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -507.119410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.119410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.119410 (E_RNA) where: Base-Base interactions energy: -333.613 where: short stacking energy: -156.267 Base-Backbone interact. energy: 0.231 local terms energy: -173.737589 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -416.334805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.334805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.334805 (E_RNA) where: Base-Base interactions energy: -250.439 where: short stacking energy: -113.349 Base-Backbone interact. energy: -3.276 local terms energy: -162.619333 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -208.446535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.446535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.446535 (E_RNA) where: Base-Base interactions energy: -86.066 where: short stacking energy: -83.981 Base-Backbone interact. energy: -0.233 local terms energy: -122.147605 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -843.305024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.305024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.305024 (E_RNA) where: Base-Base interactions energy: -586.909 where: short stacking energy: -250.914 Base-Backbone interact. energy: 3.049 local terms energy: -259.445229 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -78.624 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -831.922629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.922629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.922629 (E_RNA) where: Base-Base interactions energy: -604.039 where: short stacking energy: -249.139 Base-Backbone interact. energy: -1.321 local terms energy: -226.562850 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -69.326 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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -777.885601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.885601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.885601 (E_RNA) where: Base-Base interactions energy: -537.364 where: short stacking energy: -228.254 Base-Backbone interact. energy: -0.390 local terms energy: -240.131769 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -60.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -729.221814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.221814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.221814 (E_RNA) where: Base-Base interactions energy: -496.444 where: short stacking energy: -225.764 Base-Backbone interact. energy: -0.570 local terms energy: -232.207935 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -64.774 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: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -715.501208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.501208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.501208 (E_RNA) where: Base-Base interactions energy: -510.159 where: short stacking energy: -214.777 Base-Backbone interact. energy: -2.510 local terms energy: -202.832413 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -56.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -661.232935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.232935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.232935 (E_RNA) where: Base-Base interactions energy: -464.862 where: short stacking energy: -189.691 Base-Backbone interact. energy: -0.339 local terms energy: -196.032071 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -60.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -592.742230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.742230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.742230 (E_RNA) where: Base-Base interactions energy: -391.177 where: short stacking energy: -171.973 Base-Backbone interact. energy: 0.524 local terms energy: -202.089112 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -450.424334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.424334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.424334 (E_RNA) where: Base-Base interactions energy: -272.091 where: short stacking energy: -123.713 Base-Backbone interact. energy: -2.027 local terms energy: -176.306284 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -363.823877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.823877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.823877 (E_RNA) where: Base-Base interactions energy: -210.251 where: short stacking energy: -111.783 Base-Backbone interact. energy: -0.786 local terms energy: -152.787093 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -21.688 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: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -208.424610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.424610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.424610 (E_RNA) where: Base-Base interactions energy: -65.776 where: short stacking energy: -45.230 Base-Backbone interact. energy: 0.980 local terms energy: -143.628701 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: 0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -850.744437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.744437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.744437 (E_RNA) where: Base-Base interactions energy: -582.277 where: short stacking energy: -235.113 Base-Backbone interact. energy: -1.002 local terms energy: -267.465903 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -840.209167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.209167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.209167 (E_RNA) where: Base-Base interactions energy: -581.249 where: short stacking energy: -239.518 Base-Backbone interact. energy: -0.469 local terms energy: -258.491238 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -70.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -778.679494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.679494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.679494 (E_RNA) where: Base-Base interactions energy: -539.996 where: short stacking energy: -225.671 Base-Backbone interact. energy: 0.542 local terms energy: -239.225660 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -63.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -716.993483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.993483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.993483 (E_RNA) where: Base-Base interactions energy: -471.204 where: short stacking energy: -224.296 Base-Backbone interact. energy: -1.822 local terms energy: -243.968433 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -730.897410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.897410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.897410 (E_RNA) where: Base-Base interactions energy: -501.414 where: short stacking energy: -209.768 Base-Backbone interact. energy: -0.841 local terms energy: -228.643085 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -58.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -628.618082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.618082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.618082 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.728 local terms energy: -208.122207 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -49.283 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: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -580.608630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.608630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.608630 (E_RNA) where: Base-Base interactions energy: -379.256 where: short stacking energy: -182.526 Base-Backbone interact. energy: -1.310 local terms energy: -200.042455 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -48.987 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: 270 Temperature: 1.250000 Total energy: -474.270477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.270477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.270477 (E_RNA) where: Base-Base interactions energy: -280.805 where: short stacking energy: -138.274 Base-Backbone interact. energy: 1.206 local terms energy: -194.671291 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -371.318047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.318047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.318047 (E_RNA) where: Base-Base interactions energy: -209.152 where: short stacking energy: -102.729 Base-Backbone interact. energy: -0.421 local terms energy: -161.744983 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -10.395 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: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -216.009042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.009042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.009042 (E_RNA) where: Base-Base interactions energy: -80.292 where: short stacking energy: -50.496 Base-Backbone interact. energy: -1.005 local terms energy: -134.712285 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: 4.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -851.963140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.963140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.963140 (E_RNA) where: Base-Base interactions energy: -585.057 where: short stacking energy: -262.609 Base-Backbone interact. energy: -0.961 local terms energy: -265.944991 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -76.620 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: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -840.613327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.613327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.613327 (E_RNA) where: Base-Base interactions energy: -583.363 where: short stacking energy: -254.707 Base-Backbone interact. energy: -0.305 local terms energy: -256.945019 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -75.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -768.246305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.246305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.246305 (E_RNA) where: Base-Base interactions energy: -530.030 where: short stacking energy: -223.065 Base-Backbone interact. energy: -0.565 local terms energy: -237.652098 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -64.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -770.306732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.306732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.306732 (E_RNA) where: Base-Base interactions energy: -541.960 where: short stacking energy: -242.564 Base-Backbone interact. energy: -1.878 local terms energy: -226.468212 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -65.520 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: 271 Temperature: 1.100000 Total energy: -693.617938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.617938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.617938 (E_RNA) where: Base-Base interactions energy: -461.212 where: short stacking energy: -208.427 Base-Backbone interact. energy: -1.264 local terms energy: -231.141751 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -59.806 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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -668.687197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.687197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.687197 (E_RNA) where: Base-Base interactions energy: -470.358 where: short stacking energy: -199.227 Base-Backbone interact. energy: -1.023 local terms energy: -197.306098 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -603.292259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.292259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.292259 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -173.691 Base-Backbone interact. energy: -1.821 local terms energy: -191.390112 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -450.203078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.203078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.203078 (E_RNA) where: Base-Base interactions energy: -271.516 where: short stacking energy: -118.690 Base-Backbone interact. energy: 1.141 local terms energy: -179.828384 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -338.881767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.881767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.881767 (E_RNA) where: Base-Base interactions energy: -189.801 where: short stacking energy: -105.363 Base-Backbone interact. energy: -0.921 local terms energy: -148.159903 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -210.640016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.640016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.640016 (E_RNA) where: Base-Base interactions energy: -95.690 where: short stacking energy: -62.370 Base-Backbone interact. energy: -0.256 local terms energy: -114.694035 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: 3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -846.787186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.787186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.787186 (E_RNA) where: Base-Base interactions energy: -584.273 where: short stacking energy: -257.581 Base-Backbone interact. energy: -0.474 local terms energy: -262.040783 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -72.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -831.300403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.300403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.300403 (E_RNA) where: Base-Base interactions energy: -587.553 where: short stacking energy: -251.842 Base-Backbone interact. energy: 0.396 local terms energy: -244.143925 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -71.785 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -768.409522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.409522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.409522 (E_RNA) where: Base-Base interactions energy: -521.190 where: short stacking energy: -225.128 Base-Backbone interact. energy: -0.614 local terms energy: -246.604815 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -70.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -762.645015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.645015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.645015 (E_RNA) where: Base-Base interactions energy: -527.566 where: short stacking energy: -216.046 Base-Backbone interact. energy: -0.768 local terms energy: -234.310544 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -35.490 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: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -677.494535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.494535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.494535 (E_RNA) where: Base-Base interactions energy: -457.750 where: short stacking energy: -192.011 Base-Backbone interact. energy: -0.394 local terms energy: -219.350916 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -54.490 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: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -684.234505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.234505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.234505 (E_RNA) where: Base-Base interactions energy: -457.270 where: short stacking energy: -207.578 Base-Backbone interact. energy: -1.744 local terms energy: -225.220725 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -60.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -629.826966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.826966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.826966 (E_RNA) where: Base-Base interactions energy: -435.381 where: short stacking energy: -176.234 Base-Backbone interact. energy: -2.458 local terms energy: -191.987986 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -458.645074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.645074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.645074 (E_RNA) where: Base-Base interactions energy: -267.889 where: short stacking energy: -133.980 Base-Backbone interact. energy: -1.690 local terms energy: -189.065610 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -32.787 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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -271.417305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.417305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.417305 (E_RNA) where: Base-Base interactions energy: -110.096 where: short stacking energy: -98.028 Base-Backbone interact. energy: -0.487 local terms energy: -160.833871 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -11.667 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: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -339.380589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.380589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.380589 (E_RNA) where: Base-Base interactions energy: -195.292 where: short stacking energy: -98.170 Base-Backbone interact. energy: -1.422 local terms energy: -142.667382 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -851.030616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.030616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.030616 (E_RNA) where: Base-Base interactions energy: -589.929 where: short stacking energy: -261.241 Base-Backbone interact. energy: -0.430 local terms energy: -260.671434 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -75.062 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -838.406844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.406844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.406844 (E_RNA) where: Base-Base interactions energy: -580.908 where: short stacking energy: -243.662 Base-Backbone interact. energy: -0.938 local terms energy: -256.561074 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -70.172 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: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -778.568945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.568945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.568945 (E_RNA) where: Base-Base interactions energy: -532.012 where: short stacking energy: -220.409 Base-Backbone interact. energy: -0.434 local terms energy: -246.122814 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -67.039 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: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -767.316342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.316342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.316342 (E_RNA) where: Base-Base interactions energy: -531.864 where: short stacking energy: -227.167 Base-Backbone interact. energy: -1.261 local terms energy: -234.191668 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -660.050765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.050765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.050765 (E_RNA) where: Base-Base interactions energy: -441.332 where: short stacking energy: -193.919 Base-Backbone interact. energy: -0.678 local terms energy: -218.040681 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -58.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -662.842185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.842185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.842185 (E_RNA) where: Base-Base interactions energy: -452.952 where: short stacking energy: -187.307 Base-Backbone interact. energy: -1.290 local terms energy: -208.599882 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -682.592501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.592501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.592501 (E_RNA) where: Base-Base interactions energy: -462.851 where: short stacking energy: -192.375 Base-Backbone interact. energy: 0.298 local terms energy: -220.038740 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -461.969758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.969758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.969758 (E_RNA) where: Base-Base interactions energy: -287.037 where: short stacking energy: -134.572 Base-Backbone interact. energy: -0.484 local terms energy: -174.448812 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -232.187164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.187164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.187164 (E_RNA) where: Base-Base interactions energy: -74.817 where: short stacking energy: -72.402 Base-Backbone interact. energy: -0.756 local terms energy: -156.613564 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -326.877749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.877749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.877749 (E_RNA) where: Base-Base interactions energy: -176.911 where: short stacking energy: -81.270 Base-Backbone interact. energy: 2.421 local terms energy: -152.387657 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -850.521154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.521154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.521154 (E_RNA) where: Base-Base interactions energy: -580.639 where: short stacking energy: -245.160 Base-Backbone interact. energy: -0.649 local terms energy: -269.232645 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -819.066058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.066058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.066058 (E_RNA) where: Base-Base interactions energy: -570.038 where: short stacking energy: -256.878 Base-Backbone interact. energy: -0.603 local terms energy: -248.424941 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -74.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -787.574829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.574829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.574829 (E_RNA) where: Base-Base interactions energy: -545.036 where: short stacking energy: -227.003 Base-Backbone interact. energy: -0.641 local terms energy: -241.897741 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -64.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -768.336056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.336056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.336056 (E_RNA) where: Base-Base interactions energy: -533.334 where: short stacking energy: -220.547 Base-Backbone interact. energy: -0.595 local terms energy: -234.406854 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -57.185 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: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -645.149776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.149776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.149776 (E_RNA) where: Base-Base interactions energy: -429.223 where: short stacking energy: -186.713 Base-Backbone interact. energy: -1.054 local terms energy: -214.872875 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -54.479 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: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -651.034104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.034104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.034104 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -191.525 Base-Backbone interact. energy: -0.651 local terms energy: -210.460485 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -640.522774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.522774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.522774 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -182.843 Base-Backbone interact. energy: -1.687 local terms energy: -216.003503 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -470.951549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.951549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.951549 (E_RNA) where: Base-Base interactions energy: -280.268 where: short stacking energy: -144.684 Base-Backbone interact. energy: -0.685 local terms energy: -189.998756 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -342.153497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.153497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.153497 (E_RNA) where: Base-Base interactions energy: -183.557 where: short stacking energy: -101.401 Base-Backbone interact. energy: 1.050 local terms energy: -159.646527 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -13.750 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: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -211.847608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.847608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.847608 (E_RNA) where: Base-Base interactions energy: -69.812 where: short stacking energy: -64.413 Base-Backbone interact. energy: -1.489 local terms energy: -140.546896 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -841.848827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.848827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.848827 (E_RNA) where: Base-Base interactions energy: -587.857 where: short stacking energy: -248.303 Base-Backbone interact. energy: -1.555 local terms energy: -252.436744 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -31.296 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: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -809.496438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.496438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.496438 (E_RNA) where: Base-Base interactions energy: -562.041 where: short stacking energy: -247.747 Base-Backbone interact. energy: 1.095 local terms energy: -248.550920 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -73.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -780.909603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.909603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.909603 (E_RNA) where: Base-Base interactions energy: -552.944 where: short stacking energy: -232.036 Base-Backbone interact. energy: 1.563 local terms energy: -229.529182 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -61.754 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -769.409116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.409116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.409116 (E_RNA) where: Base-Base interactions energy: -536.228 where: short stacking energy: -217.064 Base-Backbone interact. energy: -1.418 local terms energy: -231.763716 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -63.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -652.509161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.509161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.509161 (E_RNA) where: Base-Base interactions energy: -460.290 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.806 local terms energy: -191.412718 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -46.017 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: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -672.181464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.181464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.181464 (E_RNA) where: Base-Base interactions energy: -455.483 where: short stacking energy: -215.464 Base-Backbone interact. energy: -0.412 local terms energy: -216.286637 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -65.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -598.952537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.952537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.952537 (E_RNA) where: Base-Base interactions energy: -384.529 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.252 local terms energy: -214.171250 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -478.578082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.578082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.578082 (E_RNA) where: Base-Base interactions energy: -289.382 where: short stacking energy: -128.333 Base-Backbone interact. energy: -1.356 local terms energy: -187.839944 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -326.487235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.487235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.487235 (E_RNA) where: Base-Base interactions energy: -190.746 where: short stacking energy: -102.005 Base-Backbone interact. energy: 0.516 local terms energy: -136.257948 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -197.456790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.456790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.456790 (E_RNA) where: Base-Base interactions energy: -63.203 where: short stacking energy: -44.147 Base-Backbone interact. energy: 1.108 local terms energy: -135.361100 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: 16.080 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: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -845.164155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.164155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.164155 (E_RNA) where: Base-Base interactions energy: -590.079 where: short stacking energy: -254.636 Base-Backbone interact. energy: 2.108 local terms energy: -257.193053 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -72.264 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: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -798.751416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.751416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.751416 (E_RNA) where: Base-Base interactions energy: -536.742 where: short stacking energy: -240.313 Base-Backbone interact. energy: -0.766 local terms energy: -261.243852 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -74.592 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: 276 Temperature: 1.000000 Total energy: -762.647427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.647427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.647427 (E_RNA) where: Base-Base interactions energy: -519.240 where: short stacking energy: -218.516 Base-Backbone interact. energy: -0.818 local terms energy: -242.589293 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -70.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -764.604544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.604544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.604544 (E_RNA) where: Base-Base interactions energy: -524.738 where: short stacking energy: -232.123 Base-Backbone interact. energy: -1.087 local terms energy: -238.779352 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -63.244 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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -696.330944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.330944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.330944 (E_RNA) where: Base-Base interactions energy: -467.445 where: short stacking energy: -208.227 Base-Backbone interact. energy: -1.085 local terms energy: -227.800275 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -662.729348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.729348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.729348 (E_RNA) where: Base-Base interactions energy: -447.887 where: short stacking energy: -188.997 Base-Backbone interact. energy: -0.947 local terms energy: -213.895530 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -51.050 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: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -607.655986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.655986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.655986 (E_RNA) where: Base-Base interactions energy: -399.412 where: short stacking energy: -174.671 Base-Backbone interact. energy: -1.059 local terms energy: -207.185748 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -35.935 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -453.319805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.319805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.319805 (E_RNA) where: Base-Base interactions energy: -274.703 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.749 local terms energy: -177.867186 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -321.829692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.829692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.829692 (E_RNA) where: Base-Base interactions energy: -165.937 where: short stacking energy: -95.763 Base-Backbone interact. energy: -1.635 local terms energy: -154.257135 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -11.547 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: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -197.939779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.939779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.939779 (E_RNA) where: Base-Base interactions energy: -52.317 where: short stacking energy: -51.468 Base-Backbone interact. energy: 0.512 local terms energy: -146.134630 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -3.080 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: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -845.205249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.205249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.205249 (E_RNA) where: Base-Base interactions energy: -599.926 where: short stacking energy: -249.654 Base-Backbone interact. energy: -1.659 local terms energy: -243.619624 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -69.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -794.021915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.021915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.021915 (E_RNA) where: Base-Base interactions energy: -539.150 where: short stacking energy: -247.078 Base-Backbone interact. energy: -0.786 local terms energy: -254.086258 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -73.127 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -758.948467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.948467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.948467 (E_RNA) where: Base-Base interactions energy: -522.909 where: short stacking energy: -214.943 Base-Backbone interact. energy: 0.736 local terms energy: -236.774835 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -68.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -739.673205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.673205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.673205 (E_RNA) where: Base-Base interactions energy: -512.362 where: short stacking energy: -215.677 Base-Backbone interact. energy: -0.680 local terms energy: -226.630941 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -60.569 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: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -669.136567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.136567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.136567 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -193.134 Base-Backbone interact. energy: 0.621 local terms energy: -232.574445 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -55.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -626.119132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.119132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.119132 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -186.155 Base-Backbone interact. energy: -0.692 local terms energy: -201.535910 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -616.899545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.899545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.899545 (E_RNA) where: Base-Base interactions energy: -408.501 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.485 local terms energy: -207.914304 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -41.685 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: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -461.495762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.495762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.495762 (E_RNA) where: Base-Base interactions energy: -272.266 where: short stacking energy: -137.501 Base-Backbone interact. energy: -1.811 local terms energy: -187.419378 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -25.623 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -312.128339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.128339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.128339 (E_RNA) where: Base-Base interactions energy: -176.294 where: short stacking energy: -97.833 Base-Backbone interact. energy: -1.096 local terms energy: -134.738656 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -204.865039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.865039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.865039 (E_RNA) where: Base-Base interactions energy: -68.954 where: short stacking energy: -63.559 Base-Backbone interact. energy: 0.146 local terms energy: -136.057642 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: 8.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -847.501078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.501078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.501078 (E_RNA) where: Base-Base interactions energy: -593.917 where: short stacking energy: -242.057 Base-Backbone interact. energy: -0.839 local terms energy: -252.744695 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -65.422 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: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -801.650682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.650682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.650682 (E_RNA) where: Base-Base interactions energy: -552.627 where: short stacking energy: -252.031 Base-Backbone interact. energy: -1.350 local terms energy: -247.674160 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -768.729999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.729999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.729999 (E_RNA) where: Base-Base interactions energy: -526.354 where: short stacking energy: -223.340 Base-Backbone interact. energy: -1.030 local terms energy: -241.346156 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -62.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -759.057393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.057393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.057393 (E_RNA) where: Base-Base interactions energy: -515.077 where: short stacking energy: -220.241 Base-Backbone interact. energy: -0.205 local terms energy: -243.775462 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -63.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -711.401730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.401730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.401730 (E_RNA) where: Base-Base interactions energy: -464.617 where: short stacking energy: -213.827 Base-Backbone interact. energy: -0.419 local terms energy: -246.366201 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -31.666 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: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -624.471840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.471840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.471840 (E_RNA) where: Base-Base interactions energy: -400.487 where: short stacking energy: -179.222 Base-Backbone interact. energy: -0.483 local terms energy: -223.502052 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -48.451 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: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -590.213407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.213407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.213407 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -164.341 Base-Backbone interact. energy: 4.536 local terms energy: -204.327737 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -498.417693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.417693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.417693 (E_RNA) where: Base-Base interactions energy: -325.220 where: short stacking energy: -131.535 Base-Backbone interact. energy: 2.781 local terms energy: -175.979157 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -295.002801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.002801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.002801 (E_RNA) where: Base-Base interactions energy: -146.236 where: short stacking energy: -76.932 Base-Backbone interact. energy: -0.604 local terms energy: -148.162445 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -203.568220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.568220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.568220 (E_RNA) where: Base-Base interactions energy: -76.636 where: short stacking energy: -70.071 Base-Backbone interact. energy: 0.608 local terms energy: -127.540211 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -838.002672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.002672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.002672 (E_RNA) where: Base-Base interactions energy: -579.701 where: short stacking energy: -242.185 Base-Backbone interact. energy: -0.670 local terms energy: -257.632439 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -41.621 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: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -811.343061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.343061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.343061 (E_RNA) where: Base-Base interactions energy: -567.480 where: short stacking energy: -243.669 Base-Backbone interact. energy: -0.610 local terms energy: -243.253001 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -67.698 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: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -787.770028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.770028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.770028 (E_RNA) where: Base-Base interactions energy: -551.064 where: short stacking energy: -259.015 Base-Backbone interact. energy: -0.727 local terms energy: -235.978851 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -728.297211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.297211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.297211 (E_RNA) where: Base-Base interactions energy: -495.164 where: short stacking energy: -222.536 Base-Backbone interact. energy: -0.717 local terms energy: -232.416592 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -715.998234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.998234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.998234 (E_RNA) where: Base-Base interactions energy: -488.929 where: short stacking energy: -218.374 Base-Backbone interact. energy: 0.247 local terms energy: -227.315776 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -643.973238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.973238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.973238 (E_RNA) where: Base-Base interactions energy: -434.801 where: short stacking energy: -206.809 Base-Backbone interact. energy: -0.120 local terms energy: -209.052800 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -578.719577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.719577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.719577 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -168.778 Base-Backbone interact. energy: -1.132 local terms energy: -205.062245 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -490.250210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.250210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.250210 (E_RNA) where: Base-Base interactions energy: -312.252 where: short stacking energy: -124.942 Base-Backbone interact. energy: 1.968 local terms energy: -179.966232 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -36.085 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: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -325.463334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.463334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.463334 (E_RNA) where: Base-Base interactions energy: -180.667 where: short stacking energy: -106.465 Base-Backbone interact. energy: 0.795 local terms energy: -145.591706 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -1.120 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: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -222.185520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.185520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.185520 (E_RNA) where: Base-Base interactions energy: -85.558 where: short stacking energy: -69.395 Base-Backbone interact. energy: 0.800 local terms energy: -137.427553 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: 3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -828.496837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.496837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.496837 (E_RNA) where: Base-Base interactions energy: -570.169 where: short stacking energy: -226.227 Base-Backbone interact. energy: -0.696 local terms energy: -257.631996 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -818.278142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.278142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.278142 (E_RNA) where: Base-Base interactions energy: -560.588 where: short stacking energy: -253.660 Base-Backbone interact. energy: -0.080 local terms energy: -257.610508 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -35.454 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: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -770.671254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.671254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.671254 (E_RNA) where: Base-Base interactions energy: -531.345 where: short stacking energy: -213.900 Base-Backbone interact. energy: -1.628 local terms energy: -237.698774 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -64.501 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: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -730.663472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.663472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.663472 (E_RNA) where: Base-Base interactions energy: -496.118 where: short stacking energy: -235.826 Base-Backbone interact. energy: 0.628 local terms energy: -235.173837 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -62.106 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: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -694.044285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.044285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.044285 (E_RNA) where: Base-Base interactions energy: -474.611 where: short stacking energy: -181.582 Base-Backbone interact. energy: -1.719 local terms energy: -217.714624 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -53.193 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -664.321579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.321579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.321579 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -186.212 Base-Backbone interact. energy: -0.035 local terms energy: -228.852084 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -617.271455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.271455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.271455 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -180.434 Base-Backbone interact. energy: 2.596 local terms energy: -195.835632 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -434.273497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.273497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.273497 (E_RNA) where: Base-Base interactions energy: -265.205 where: short stacking energy: -131.070 Base-Backbone interact. energy: 3.203 local terms energy: -172.272154 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -28.431 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: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -334.429707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.429707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.429707 (E_RNA) where: Base-Base interactions energy: -171.375 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.459 local terms energy: -162.595600 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -222.611327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.611327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.611327 (E_RNA) where: Base-Base interactions energy: -75.897 where: short stacking energy: -70.146 Base-Backbone interact. energy: -1.243 local terms energy: -145.471684 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -844.269509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.269509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.269509 (E_RNA) where: Base-Base interactions energy: -586.352 where: short stacking energy: -258.688 Base-Backbone interact. energy: -0.990 local terms energy: -256.927712 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -73.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -832.509905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.509905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.509905 (E_RNA) where: Base-Base interactions energy: -571.912 where: short stacking energy: -238.644 Base-Backbone interact. energy: -0.721 local terms energy: -259.877356 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -76.547 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: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -820.267668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.267668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.267668 (E_RNA) where: Base-Base interactions energy: -554.941 where: short stacking energy: -223.135 Base-Backbone interact. energy: -0.813 local terms energy: -264.514268 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -67.963 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: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -761.295563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.295563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.295563 (E_RNA) where: Base-Base interactions energy: -521.906 where: short stacking energy: -249.437 Base-Backbone interact. energy: -2.009 local terms energy: -237.381505 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -71.489 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: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -715.518697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.518697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.518697 (E_RNA) where: Base-Base interactions energy: -494.763 where: short stacking energy: -199.127 Base-Backbone interact. energy: -0.364 local terms energy: -220.391272 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -674.264613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.264613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.264613 (E_RNA) where: Base-Base interactions energy: -452.567 where: short stacking energy: -201.118 Base-Backbone interact. energy: -0.485 local terms energy: -221.211749 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -609.616497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.616497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.616497 (E_RNA) where: Base-Base interactions energy: -414.095 where: short stacking energy: -160.440 Base-Backbone interact. energy: -1.930 local terms energy: -193.591058 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -39.225 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: 281 Temperature: 1.250000 Total energy: -436.800574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.800574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.800574 (E_RNA) where: Base-Base interactions energy: -258.779 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.631 local terms energy: -177.390536 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -344.766712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.766712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.766712 (E_RNA) where: Base-Base interactions energy: -185.264 where: short stacking energy: -85.128 Base-Backbone interact. energy: 0.036 local terms energy: -159.539097 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -225.499691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.499691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.499691 (E_RNA) where: Base-Base interactions energy: -99.546 where: short stacking energy: -69.468 Base-Backbone interact. energy: 2.713 local terms energy: -128.666459 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: 4.502 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: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -819.711139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.711139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.711139 (E_RNA) where: Base-Base interactions energy: -577.169 where: short stacking energy: -238.716 Base-Backbone interact. energy: -0.919 local terms energy: -241.622572 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -66.750 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: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -836.847010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.847010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.847010 (E_RNA) where: Base-Base interactions energy: -586.942 where: short stacking energy: -255.074 Base-Backbone interact. energy: -0.682 local terms energy: -249.223095 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -73.695 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -772.357779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.357779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.357779 (E_RNA) where: Base-Base interactions energy: -516.483 where: short stacking energy: -236.148 Base-Backbone interact. energy: 0.945 local terms energy: -256.819747 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -70.620 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: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -784.816645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.816645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.816645 (E_RNA) where: Base-Base interactions energy: -542.503 where: short stacking energy: -228.436 Base-Backbone interact. energy: -3.711 local terms energy: -238.602755 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -69.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -694.381449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.381449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.381449 (E_RNA) where: Base-Base interactions energy: -488.147 where: short stacking energy: -205.627 Base-Backbone interact. energy: -0.587 local terms energy: -205.647534 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -658.740584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.740584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.740584 (E_RNA) where: Base-Base interactions energy: -462.073 where: short stacking energy: -208.778 Base-Backbone interact. energy: 0.206 local terms energy: -196.873575 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -61.227 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: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -661.289028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.289028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.289028 (E_RNA) where: Base-Base interactions energy: -459.322 where: short stacking energy: -197.598 Base-Backbone interact. energy: -1.023 local terms energy: -200.944542 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -448.907150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.907150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.907150 (E_RNA) where: Base-Base interactions energy: -269.430 where: short stacking energy: -134.436 Base-Backbone interact. energy: 0.911 local terms energy: -180.387531 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -341.689195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.689195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.689195 (E_RNA) where: Base-Base interactions energy: -203.409 where: short stacking energy: -107.029 Base-Backbone interact. energy: -2.135 local terms energy: -136.145743 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -230.532057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.532057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.532057 (E_RNA) where: Base-Base interactions energy: -103.627 where: short stacking energy: -69.844 Base-Backbone interact. energy: -0.841 local terms energy: -126.063954 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: 5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -834.315043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.315043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.315043 (E_RNA) where: Base-Base interactions energy: -577.598 where: short stacking energy: -240.526 Base-Backbone interact. energy: -3.247 local terms energy: -253.469999 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -66.158 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: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -832.877847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.877847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.877847 (E_RNA) where: Base-Base interactions energy: -584.130 where: short stacking energy: -252.924 Base-Backbone interact. energy: -0.411 local terms energy: -248.336461 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -73.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -760.144605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.144605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.144605 (E_RNA) where: Base-Base interactions energy: -501.904 where: short stacking energy: -210.359 Base-Backbone interact. energy: -0.844 local terms energy: -257.396882 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -67.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -775.430534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.430534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.430534 (E_RNA) where: Base-Base interactions energy: -537.305 where: short stacking energy: -212.461 Base-Backbone interact. energy: 1.695 local terms energy: -239.820526 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -63.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -728.141194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.141194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.141194 (E_RNA) where: Base-Base interactions energy: -496.996 where: short stacking energy: -205.525 Base-Backbone interact. energy: -0.209 local terms energy: -230.936099 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -664.687833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.687833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.687833 (E_RNA) where: Base-Base interactions energy: -444.697 where: short stacking energy: -179.699 Base-Backbone interact. energy: 3.573 local terms energy: -223.563926 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -53.889 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: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -610.772437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.772437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.772437 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -162.851 Base-Backbone interact. energy: 0.322 local terms energy: -201.577066 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -56.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -468.811565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.811565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.811565 (E_RNA) where: Base-Base interactions energy: -288.341 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.177 local terms energy: -180.293328 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -318.181003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.181003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.181003 (E_RNA) where: Base-Base interactions energy: -157.846 where: short stacking energy: -83.504 Base-Backbone interact. energy: -0.657 local terms energy: -159.678511 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -233.529479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.529479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.529479 (E_RNA) where: Base-Base interactions energy: -104.021 where: short stacking energy: -61.899 Base-Backbone interact. energy: -0.939 local terms energy: -128.569025 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -818.287051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.287051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.287051 (E_RNA) where: Base-Base interactions energy: -564.583 where: short stacking energy: -228.719 Base-Backbone interact. energy: -0.454 local terms energy: -253.249253 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -829.767238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.767238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.767238 (E_RNA) where: Base-Base interactions energy: -565.427 where: short stacking energy: -252.589 Base-Backbone interact. energy: -0.328 local terms energy: -264.012463 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -76.327 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: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -780.116814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.116814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.116814 (E_RNA) where: Base-Base interactions energy: -526.269 where: short stacking energy: -240.922 Base-Backbone interact. energy: -1.220 local terms energy: -252.628432 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -74.825 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: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -740.398297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.398297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.398297 (E_RNA) where: Base-Base interactions energy: -488.395 where: short stacking energy: -231.224 Base-Backbone interact. energy: -0.758 local terms energy: -251.245274 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -748.145982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.145982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.145982 (E_RNA) where: Base-Base interactions energy: -525.272 where: short stacking energy: -208.461 Base-Backbone interact. energy: -1.811 local terms energy: -221.062730 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -659.090116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.090116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.090116 (E_RNA) where: Base-Base interactions energy: -442.619 where: short stacking energy: -182.389 Base-Backbone interact. energy: -1.298 local terms energy: -215.172844 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -49.621 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: 284 Temperature: 1.200000 Total energy: -567.176491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.176491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.176491 (E_RNA) where: Base-Base interactions energy: -372.601 where: short stacking energy: -161.007 Base-Backbone interact. energy: 0.768 local terms energy: -195.343404 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -447.441949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.441949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.441949 (E_RNA) where: Base-Base interactions energy: -253.692 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.478 local terms energy: -193.272180 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -299.075519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.075519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.075519 (E_RNA) where: Base-Base interactions energy: -151.906 where: short stacking energy: -89.992 Base-Backbone interact. energy: -1.669 local terms energy: -145.501126 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -2.475 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: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -208.882211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.882211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.882211 (E_RNA) where: Base-Base interactions energy: -86.190 where: short stacking energy: -64.984 Base-Backbone interact. energy: -1.115 local terms energy: -121.577272 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: 11.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -825.196476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.196476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.196476 (E_RNA) where: Base-Base interactions energy: -594.964 where: short stacking energy: -233.646 Base-Backbone interact. energy: -0.894 local terms energy: -229.339316 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -54.930 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -814.342254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.342254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.342254 (E_RNA) where: Base-Base interactions energy: -561.954 where: short stacking energy: -236.481 Base-Backbone interact. energy: -1.398 local terms energy: -250.990524 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -785.433754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.433754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.433754 (E_RNA) where: Base-Base interactions energy: -536.971 where: short stacking energy: -225.422 Base-Backbone interact. energy: -0.119 local terms energy: -248.344191 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -43.241 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: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -771.965932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.965932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.965932 (E_RNA) where: Base-Base interactions energy: -541.888 where: short stacking energy: -214.623 Base-Backbone interact. energy: -2.137 local terms energy: -227.940658 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -62.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -754.406312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.406312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.406312 (E_RNA) where: Base-Base interactions energy: -519.021 where: short stacking energy: -236.310 Base-Backbone interact. energy: 3.600 local terms energy: -238.985258 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -69.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -665.948291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.948291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.948291 (E_RNA) where: Base-Base interactions energy: -467.572 where: short stacking energy: -204.667 Base-Backbone interact. energy: -0.004 local terms energy: -198.371940 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -549.945393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.945393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.945393 (E_RNA) where: Base-Base interactions energy: -364.801 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.053 local terms energy: -185.091020 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -445.440802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.440802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.440802 (E_RNA) where: Base-Base interactions energy: -276.030 where: short stacking energy: -131.120 Base-Backbone interact. energy: -1.264 local terms energy: -168.147020 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -19.252 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: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -308.110007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.110007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.110007 (E_RNA) where: Base-Base interactions energy: -162.396 where: short stacking energy: -99.120 Base-Backbone interact. energy: -0.980 local terms energy: -144.734366 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -241.059430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.059430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.059430 (E_RNA) where: Base-Base interactions energy: -105.297 where: short stacking energy: -62.598 Base-Backbone interact. energy: -1.453 local terms energy: -134.309430 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: 4.321 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: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -841.426951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.426951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.426951 (E_RNA) where: Base-Base interactions energy: -588.796 where: short stacking energy: -249.602 Base-Backbone interact. energy: -0.020 local terms energy: -252.611191 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -77.560 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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -823.757033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.757033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.757033 (E_RNA) where: Base-Base interactions energy: -564.254 where: short stacking energy: -238.652 Base-Backbone interact. energy: -1.622 local terms energy: -257.880620 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -72.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -784.630717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.630717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.630717 (E_RNA) where: Base-Base interactions energy: -537.133 where: short stacking energy: -235.955 Base-Backbone interact. energy: -1.151 local terms energy: -246.346992 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -67.884 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -756.331882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.331882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.331882 (E_RNA) where: Base-Base interactions energy: -531.116 where: short stacking energy: -203.156 Base-Backbone interact. energy: 0.822 local terms energy: -226.037938 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -61.354 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: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -725.354337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.354337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.354337 (E_RNA) where: Base-Base interactions energy: -487.873 where: short stacking energy: -203.573 Base-Backbone interact. energy: -0.665 local terms energy: -236.816115 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -652.970179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.970179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.970179 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -188.866 Base-Backbone interact. energy: -1.388 local terms energy: -218.566448 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -576.823856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.823856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823856 (E_RNA) where: Base-Base interactions energy: -382.605 where: short stacking energy: -177.337 Base-Backbone interact. energy: 0.301 local terms energy: -194.520369 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -477.854443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.854443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.854443 (E_RNA) where: Base-Base interactions energy: -316.613 where: short stacking energy: -148.045 Base-Backbone interact. energy: 1.934 local terms energy: -163.175464 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -291.875765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.875765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.875765 (E_RNA) where: Base-Base interactions energy: -166.624 where: short stacking energy: -102.788 Base-Backbone interact. energy: -0.940 local terms energy: -124.311908 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -220.225559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.225559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.225559 (E_RNA) where: Base-Base interactions energy: -99.092 where: short stacking energy: -76.103 Base-Backbone interact. energy: 2.383 local terms energy: -123.516513 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -21.494 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -860.033806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.033806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.033806 (E_RNA) where: Base-Base interactions energy: -588.980 where: short stacking energy: -253.150 Base-Backbone interact. energy: -0.972 local terms energy: -270.081685 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -75.422 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: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -819.609538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.609538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.609538 (E_RNA) where: Base-Base interactions energy: -568.639 where: short stacking energy: -235.443 Base-Backbone interact. energy: -0.647 local terms energy: -250.323083 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -70.101 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: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -774.883600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.883600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.883600 (E_RNA) where: Base-Base interactions energy: -540.054 where: short stacking energy: -227.750 Base-Backbone interact. energy: -2.024 local terms energy: -232.805188 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -69.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -783.384836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.384836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.384836 (E_RNA) where: Base-Base interactions energy: -547.797 where: short stacking energy: -235.275 Base-Backbone interact. energy: -1.087 local terms energy: -234.500854 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -695.496584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.496584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.496584 (E_RNA) where: Base-Base interactions energy: -456.128 where: short stacking energy: -205.622 Base-Backbone interact. energy: -1.234 local terms energy: -238.134542 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -57.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -641.775006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.775006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.775006 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -179.730 Base-Backbone interact. energy: -0.400 local terms energy: -205.932013 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -49.644 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: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -577.134311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.134311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.134311 (E_RNA) where: Base-Base interactions energy: -364.085 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.653 local terms energy: -212.396308 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -438.998800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.998800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.998800 (E_RNA) where: Base-Base interactions energy: -256.389 where: short stacking energy: -139.836 Base-Backbone interact. energy: -1.008 local terms energy: -181.601374 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -282.390261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.390261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.390261 (E_RNA) where: Base-Base interactions energy: -144.253 where: short stacking energy: -70.999 Base-Backbone interact. energy: -0.963 local terms energy: -137.174301 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -216.569965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.569965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.569965 (E_RNA) where: Base-Base interactions energy: -77.421 where: short stacking energy: -70.827 Base-Backbone interact. energy: 1.130 local terms energy: -140.279335 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: 0.013 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: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -857.681323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.681323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.681323 (E_RNA) where: Base-Base interactions energy: -588.259 where: short stacking energy: -249.948 Base-Backbone interact. energy: -0.011 local terms energy: -269.411337 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -78.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -814.687806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.687806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.687806 (E_RNA) where: Base-Base interactions energy: -573.881 where: short stacking energy: -247.165 Base-Backbone interact. energy: -0.049 local terms energy: -240.758239 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -70.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -796.260970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.260970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.260970 (E_RNA) where: Base-Base interactions energy: -550.345 where: short stacking energy: -236.088 Base-Backbone interact. energy: -3.855 local terms energy: -242.060621 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -769.379521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.379521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.379521 (E_RNA) where: Base-Base interactions energy: -546.030 where: short stacking energy: -226.521 Base-Backbone interact. energy: -1.492 local terms energy: -221.857850 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -700.702690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.702690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.702690 (E_RNA) where: Base-Base interactions energy: -482.299 where: short stacking energy: -213.102 Base-Backbone interact. energy: -0.211 local terms energy: -218.193292 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -637.529005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.529005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.529005 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -188.342 Base-Backbone interact. energy: 0.627 local terms energy: -210.102462 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -49.751 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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -570.464783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.464783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.464783 (E_RNA) where: Base-Base interactions energy: -365.038 where: short stacking energy: -167.381 Base-Backbone interact. energy: -1.188 local terms energy: -204.238799 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -382.185689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.185689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.185689 (E_RNA) where: Base-Base interactions energy: -219.161 where: short stacking energy: -118.995 Base-Backbone interact. energy: -2.593 local terms energy: -160.431214 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -303.692874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.692874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.692874 (E_RNA) where: Base-Base interactions energy: -142.129 where: short stacking energy: -79.204 Base-Backbone interact. energy: -0.847 local terms energy: -160.717126 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -7.384 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: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -204.371338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.371338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.371338 (E_RNA) where: Base-Base interactions energy: -65.964 where: short stacking energy: -56.419 Base-Backbone interact. energy: -0.938 local terms energy: -137.470289 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: 4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -851.398149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.398149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.398149 (E_RNA) where: Base-Base interactions energy: -597.008 where: short stacking energy: -254.462 Base-Backbone interact. energy: 1.274 local terms energy: -255.664288 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -72.033 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: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -820.558005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.558005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.558005 (E_RNA) where: Base-Base interactions energy: -576.625 where: short stacking energy: -238.929 Base-Backbone interact. energy: -0.497 local terms energy: -243.436267 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -30.136 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: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -800.004505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.004505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.004505 (E_RNA) where: Base-Base interactions energy: -566.366 where: short stacking energy: -232.016 Base-Backbone interact. energy: -3.048 local terms energy: -230.590345 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -774.831581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.831581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.831581 (E_RNA) where: Base-Base interactions energy: -525.753 where: short stacking energy: -226.201 Base-Backbone interact. energy: 1.442 local terms energy: -250.519863 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -74.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -701.806238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.806238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.806238 (E_RNA) where: Base-Base interactions energy: -472.007 where: short stacking energy: -208.326 Base-Backbone interact. energy: -0.389 local terms energy: -229.409580 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -62.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -587.760596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.760596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.760596 (E_RNA) where: Base-Base interactions energy: -378.339 where: short stacking energy: -160.490 Base-Backbone interact. energy: 1.715 local terms energy: -211.137056 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -617.189218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.189218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.189218 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -184.725 Base-Backbone interact. energy: 4.769 local terms energy: -189.033516 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -394.272761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.272761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.272761 (E_RNA) where: Base-Base interactions energy: -231.780 where: short stacking energy: -129.098 Base-Backbone interact. energy: 2.321 local terms energy: -164.814153 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -313.786602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.786602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.786602 (E_RNA) where: Base-Base interactions energy: -159.966 where: short stacking energy: -102.254 Base-Backbone interact. energy: 3.965 local terms energy: -157.785941 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -212.514096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.514096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.514096 (E_RNA) where: Base-Base interactions energy: -73.049 where: short stacking energy: -61.310 Base-Backbone interact. energy: -1.240 local terms energy: -138.225011 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.486 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: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -851.319727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.319727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.319727 (E_RNA) where: Base-Base interactions energy: -599.733 where: short stacking energy: -266.276 Base-Backbone interact. energy: -0.019 local terms energy: -251.567795 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -79.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -810.644517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.644517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.644517 (E_RNA) where: Base-Base interactions energy: -558.463 where: short stacking energy: -236.004 Base-Backbone interact. energy: -0.478 local terms energy: -251.704007 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -68.232 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: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -782.369894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.369894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.369894 (E_RNA) where: Base-Base interactions energy: -538.698 where: short stacking energy: -224.976 Base-Backbone interact. energy: 0.637 local terms energy: -244.309177 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -750.831909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.831909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.831909 (E_RNA) where: Base-Base interactions energy: -514.602 where: short stacking energy: -207.067 Base-Backbone interact. energy: -0.613 local terms energy: -235.617371 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -55.612 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: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -694.787375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.787375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.787375 (E_RNA) where: Base-Base interactions energy: -457.423 where: short stacking energy: -226.933 Base-Backbone interact. energy: 1.689 local terms energy: -239.053810 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -67.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -579.837198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.837198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.837198 (E_RNA) where: Base-Base interactions energy: -359.674 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.905 local terms energy: -219.257926 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -616.392652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.392652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.392652 (E_RNA) where: Base-Base interactions energy: -403.109 where: short stacking energy: -167.232 Base-Backbone interact. energy: -1.089 local terms energy: -212.194870 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -385.168776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.168776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.168776 (E_RNA) where: Base-Base interactions energy: -210.561 where: short stacking energy: -96.604 Base-Backbone interact. energy: -0.135 local terms energy: -174.473116 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -13.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -232.722256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.722256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.722256 (E_RNA) where: Base-Base interactions energy: -96.071 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.472 local terms energy: -136.179212 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -297.918198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.918198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.918198 (E_RNA) where: Base-Base interactions energy: -153.612 where: short stacking energy: -87.635 Base-Backbone interact. energy: -1.037 local terms energy: -143.268422 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: 6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -849.268620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.268620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.268620 (E_RNA) where: Base-Base interactions energy: -590.126 where: short stacking energy: -257.572 Base-Backbone interact. energy: 1.102 local terms energy: -260.244722 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -72.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -835.404422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.404422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.404422 (E_RNA) where: Base-Base interactions energy: -565.710 where: short stacking energy: -238.394 Base-Backbone interact. energy: -0.306 local terms energy: -269.388296 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -74.736 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: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -787.850629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.850629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.850629 (E_RNA) where: Base-Base interactions energy: -545.589 where: short stacking energy: -224.094 Base-Backbone interact. energy: -1.110 local terms energy: -241.152202 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -58.326 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: 291 Temperature: 1.050000 Total energy: -775.551798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.551798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.551798 (E_RNA) where: Base-Base interactions energy: -525.338 where: short stacking energy: -222.233 Base-Backbone interact. energy: -1.140 local terms energy: -249.073735 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -36.711 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: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -695.761700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.761700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.761700 (E_RNA) where: Base-Base interactions energy: -455.318 where: short stacking energy: -213.341 Base-Backbone interact. energy: 0.205 local terms energy: -240.648845 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -645.816368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.816368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.816368 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -189.510 Base-Backbone interact. energy: -1.534 local terms energy: -217.340271 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -568.959358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.959358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.959358 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -164.483 Base-Backbone interact. energy: -1.918 local terms energy: -190.483962 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -44.848 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: 291 Temperature: 1.250000 Total energy: -398.657200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.657200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.657200 (E_RNA) where: Base-Base interactions energy: -219.652 where: short stacking energy: -107.163 Base-Backbone interact. energy: -1.589 local terms energy: -177.416354 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -246.302520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.302520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.302520 (E_RNA) where: Base-Base interactions energy: -114.461 where: short stacking energy: -64.245 Base-Backbone interact. energy: -1.425 local terms energy: -130.416251 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -3.880 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: 291 Temperature: 1.350000 Total energy: -283.618361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.618361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.618361 (E_RNA) where: Base-Base interactions energy: -142.941 where: short stacking energy: -86.552 Base-Backbone interact. energy: 0.205 local terms energy: -140.881723 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.146 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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -833.103594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.103594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.103594 (E_RNA) where: Base-Base interactions energy: -568.001 where: short stacking energy: -259.455 Base-Backbone interact. energy: -0.725 local terms energy: -264.377056 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -77.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -832.055931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.055931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.055931 (E_RNA) where: Base-Base interactions energy: -579.461 where: short stacking energy: -239.919 Base-Backbone interact. energy: -0.370 local terms energy: -252.224900 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -800.500244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.500244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.500244 (E_RNA) where: Base-Base interactions energy: -546.915 where: short stacking energy: -243.669 Base-Backbone interact. energy: -0.666 local terms energy: -252.919098 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -73.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -755.791199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.791199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.791199 (E_RNA) where: Base-Base interactions energy: -506.469 where: short stacking energy: -217.883 Base-Backbone interact. energy: 0.830 local terms energy: -250.152048 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -68.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -691.118719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.118719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.118719 (E_RNA) where: Base-Base interactions energy: -474.108 where: short stacking energy: -220.202 Base-Backbone interact. energy: -0.313 local terms energy: -216.697602 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -66.751 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: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -625.778436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.778436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.778436 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -181.388 Base-Backbone interact. energy: -1.475 local terms energy: -192.682567 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -46.136 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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -567.325216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.325216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.325216 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -175.229 Base-Backbone interact. energy: 2.299 local terms energy: -200.468178 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -41.630 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -419.845237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.845237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.845237 (E_RNA) where: Base-Base interactions energy: -269.276 where: short stacking energy: -138.857 Base-Backbone interact. energy: -0.063 local terms energy: -150.507001 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -290.230023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.230023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.230023 (E_RNA) where: Base-Base interactions energy: -142.396 where: short stacking energy: -99.233 Base-Backbone interact. energy: -1.335 local terms energy: -146.499612 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -287.446733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.446733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.446733 (E_RNA) where: Base-Base interactions energy: -145.048 where: short stacking energy: -76.970 Base-Backbone interact. energy: 0.096 local terms energy: -142.495272 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -3.989 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: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -840.294378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.294378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.294378 (E_RNA) where: Base-Base interactions energy: -569.741 where: short stacking energy: -237.078 Base-Backbone interact. energy: -0.646 local terms energy: -269.907824 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -74.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -812.455302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.455302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.455302 (E_RNA) where: Base-Base interactions energy: -556.283 where: short stacking energy: -226.247 Base-Backbone interact. energy: -0.168 local terms energy: -256.003733 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -72.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -801.607186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.607186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.607186 (E_RNA) where: Base-Base interactions energy: -550.610 where: short stacking energy: -247.247 Base-Backbone interact. energy: -0.111 local terms energy: -250.886580 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -69.985 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -761.362729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.362729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.362729 (E_RNA) where: Base-Base interactions energy: -514.971 where: short stacking energy: -217.456 Base-Backbone interact. energy: -1.123 local terms energy: -245.269006 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -64.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -665.694480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.694480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.694480 (E_RNA) where: Base-Base interactions energy: -440.649 where: short stacking energy: -202.341 Base-Backbone interact. energy: -0.870 local terms energy: -224.175636 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -52.332 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: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -600.873153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.873153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.873153 (E_RNA) where: Base-Base interactions energy: -401.478 where: short stacking energy: -162.548 Base-Backbone interact. energy: 0.792 local terms energy: -200.186368 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -610.886970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.886970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.886970 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -174.120 Base-Backbone interact. energy: -0.451 local terms energy: -211.006767 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -404.578172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.578172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.578172 (E_RNA) where: Base-Base interactions energy: -219.647 where: short stacking energy: -123.774 Base-Backbone interact. energy: -1.077 local terms energy: -183.854249 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -328.715721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.715721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.715721 (E_RNA) where: Base-Base interactions energy: -179.556 where: short stacking energy: -91.620 Base-Backbone interact. energy: -1.372 local terms energy: -147.787965 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -12.706 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: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -274.037311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.037311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.037311 (E_RNA) where: Base-Base interactions energy: -136.108 where: short stacking energy: -84.233 Base-Backbone interact. energy: 1.693 local terms energy: -139.621607 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -828.582387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.582387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.582387 (E_RNA) where: Base-Base interactions energy: -572.897 where: short stacking energy: -230.144 Base-Backbone interact. energy: -1.885 local terms energy: -253.799716 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -819.361633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.361633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.361633 (E_RNA) where: Base-Base interactions energy: -578.257 where: short stacking energy: -235.900 Base-Backbone interact. energy: 0.688 local terms energy: -241.791930 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -72.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -803.809067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.809067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.809067 (E_RNA) where: Base-Base interactions energy: -552.073 where: short stacking energy: -245.880 Base-Backbone interact. energy: -0.345 local terms energy: -251.390737 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -67.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -763.087479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.087479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.087479 (E_RNA) where: Base-Base interactions energy: -513.788 where: short stacking energy: -214.404 Base-Backbone interact. energy: -1.773 local terms energy: -247.526603 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -64.200 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: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -640.058444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.058444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.058444 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -179.883 Base-Backbone interact. energy: 0.504 local terms energy: -212.999892 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -43.314 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: 294 Temperature: 1.150000 Total energy: -660.687799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.687799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.687799 (E_RNA) where: Base-Base interactions energy: -435.070 where: short stacking energy: -208.616 Base-Backbone interact. energy: -0.749 local terms energy: -224.868713 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -62.779 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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -575.075067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.075067 (E_RNA) where: Base-Base interactions energy: -371.538 where: short stacking energy: -175.283 Base-Backbone interact. energy: -0.990 local terms energy: -202.546985 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -50.699 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -368.431978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.431978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.431978 (E_RNA) where: Base-Base interactions energy: -202.717 where: short stacking energy: -119.363 Base-Backbone interact. energy: -1.008 local terms energy: -164.707332 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -292.910520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.910520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.910520 (E_RNA) where: Base-Base interactions energy: -153.914 where: short stacking energy: -102.541 Base-Backbone interact. energy: -0.361 local terms energy: -138.634669 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -4.692 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: -296.352463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.352463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.352463 (E_RNA) where: Base-Base interactions energy: -158.012 where: short stacking energy: -91.615 Base-Backbone interact. energy: 2.143 local terms energy: -140.483668 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -15.469 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: 295 Temperature: 0.900000 Total energy: -848.290480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.290480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.290480 (E_RNA) where: Base-Base interactions energy: -585.995 where: short stacking energy: -248.978 Base-Backbone interact. energy: -1.418 local terms energy: -260.878058 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -69.807 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -828.109828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.109828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.109828 (E_RNA) where: Base-Base interactions energy: -571.878 where: short stacking energy: -239.084 Base-Backbone interact. energy: -1.933 local terms energy: -254.299529 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -69.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -800.231553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.231553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.231553 (E_RNA) where: Base-Base interactions energy: -562.566 where: short stacking energy: -240.598 Base-Backbone interact. energy: -0.060 local terms energy: -237.605395 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -67.848 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: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -758.352448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.352448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.352448 (E_RNA) where: Base-Base interactions energy: -535.735 where: short stacking energy: -221.494 Base-Backbone interact. energy: 2.403 local terms energy: -225.020243 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -637.507170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.507170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.507170 (E_RNA) where: Base-Base interactions energy: -421.397 where: short stacking energy: -197.205 Base-Backbone interact. energy: -0.982 local terms energy: -215.128097 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -664.720981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.720981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.720981 (E_RNA) where: Base-Base interactions energy: -445.515 where: short stacking energy: -202.300 Base-Backbone interact. energy: -0.394 local terms energy: -218.812327 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -564.590540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.590540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.590540 (E_RNA) where: Base-Base interactions energy: -375.966 where: short stacking energy: -156.951 Base-Backbone interact. energy: -1.762 local terms energy: -186.862805 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -37.105 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: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -396.746230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.746230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.746230 (E_RNA) where: Base-Base interactions energy: -231.369 where: short stacking energy: -112.773 Base-Backbone interact. energy: -0.818 local terms energy: -164.560024 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -308.713884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.713884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.713884 (E_RNA) where: Base-Base interactions energy: -157.609 where: short stacking energy: -91.831 Base-Backbone interact. energy: -1.111 local terms energy: -149.994236 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -279.283471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.283471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.283471 (E_RNA) where: Base-Base interactions energy: -131.920 where: short stacking energy: -80.073 Base-Backbone interact. energy: -0.919 local terms energy: -146.444145 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -836.821455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.821455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.821455 (E_RNA) where: Base-Base interactions energy: -583.031 where: short stacking energy: -236.115 Base-Backbone interact. energy: -2.032 local terms energy: -251.758219 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -832.560855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.560855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.560855 (E_RNA) where: Base-Base interactions energy: -576.395 where: short stacking energy: -247.367 Base-Backbone interact. energy: -1.643 local terms energy: -254.523385 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -70.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -775.490988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.490988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.490988 (E_RNA) where: Base-Base interactions energy: -520.719 where: short stacking energy: -230.289 Base-Backbone interact. energy: -1.357 local terms energy: -253.415645 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -73.252 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: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -790.247546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.247546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.247546 (E_RNA) where: Base-Base interactions energy: -566.232 where: short stacking energy: -244.522 Base-Backbone interact. energy: -0.355 local terms energy: -223.660601 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -70.904 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: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -683.992553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.992553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.992553 (E_RNA) where: Base-Base interactions energy: -452.526 where: short stacking energy: -211.837 Base-Backbone interact. energy: -0.343 local terms energy: -231.123541 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -57.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -597.148826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.148826 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -189.309 Base-Backbone interact. energy: -1.436 local terms energy: -205.781889 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -574.563806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563806 (E_RNA) where: Base-Base interactions energy: -375.795 where: short stacking energy: -165.320 Base-Backbone interact. energy: -1.468 local terms energy: -197.300442 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -382.798886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.798886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.798886 (E_RNA) where: Base-Base interactions energy: -204.591 where: short stacking energy: -115.273 Base-Backbone interact. energy: -0.002 local terms energy: -178.206197 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -312.111783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.111783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.111783 (E_RNA) where: Base-Base interactions energy: -186.585 where: short stacking energy: -115.163 Base-Backbone interact. energy: -0.394 local terms energy: -125.132796 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -1.868 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -285.713735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.713735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.713735 (E_RNA) where: Base-Base interactions energy: -136.090 where: short stacking energy: -72.353 Base-Backbone interact. energy: -0.191 local terms energy: -149.432643 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -832.882554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.882554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.882554 (E_RNA) where: Base-Base interactions energy: -592.330 where: short stacking energy: -241.587 Base-Backbone interact. energy: -1.330 local terms energy: -239.222680 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -68.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -828.107864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.107864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.107864 (E_RNA) where: Base-Base interactions energy: -575.104 where: short stacking energy: -234.920 Base-Backbone interact. energy: -1.353 local terms energy: -251.650004 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -76.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -791.270977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.270977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.270977 (E_RNA) where: Base-Base interactions energy: -555.687 where: short stacking energy: -246.373 Base-Backbone interact. energy: -0.994 local terms energy: -234.589134 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -776.854037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.854037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.854037 (E_RNA) where: Base-Base interactions energy: -533.742 where: short stacking energy: -226.678 Base-Backbone interact. energy: -0.886 local terms energy: -242.225639 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -682.054320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.054320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.054320 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -197.362 Base-Backbone interact. energy: -1.278 local terms energy: -235.215199 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -58.414 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: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -581.176211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176211 (E_RNA) where: Base-Base interactions energy: -394.566 where: short stacking energy: -172.353 Base-Backbone interact. energy: 2.912 local terms energy: -189.522024 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -35.346 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: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -567.902020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.902020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.902020 (E_RNA) where: Base-Base interactions energy: -377.379 where: short stacking energy: -162.133 Base-Backbone interact. energy: 0.771 local terms energy: -191.293784 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -43.393 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: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -328.050921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.050921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.050921 (E_RNA) where: Base-Base interactions energy: -169.005 where: short stacking energy: -84.911 Base-Backbone interact. energy: -0.159 local terms energy: -158.886525 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -343.865098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.865098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.865098 (E_RNA) where: Base-Base interactions energy: -168.966 where: short stacking energy: -97.551 Base-Backbone interact. energy: -1.893 local terms energy: -173.005565 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -284.113943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.113943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.113943 (E_RNA) where: Base-Base interactions energy: -138.557 where: short stacking energy: -90.457 Base-Backbone interact. energy: -0.520 local terms energy: -145.036897 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -9.528 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: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -845.269457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.269457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.269457 (E_RNA) where: Base-Base interactions energy: -577.519 where: short stacking energy: -251.361 Base-Backbone interact. energy: -0.928 local terms energy: -266.821830 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -835.017272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.017272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.017272 (E_RNA) where: Base-Base interactions energy: -563.541 where: short stacking energy: -237.528 Base-Backbone interact. energy: -1.438 local terms energy: -270.037957 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -64.319 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -70.551 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -773.374939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.374939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.374939 (E_RNA) where: Base-Base interactions energy: -541.804 where: short stacking energy: -229.441 Base-Backbone interact. energy: -1.533 local terms energy: -230.037519 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -67.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -779.892913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.892913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.892913 (E_RNA) where: Base-Base interactions energy: -538.751 where: short stacking energy: -224.992 Base-Backbone interact. energy: -0.720 local terms energy: -240.422062 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -70.562 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: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -680.583587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.583587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.583587 (E_RNA) where: Base-Base interactions energy: -469.455 where: short stacking energy: -213.068 Base-Backbone interact. energy: 2.949 local terms energy: -214.077838 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -58.280 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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -626.874999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.874999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.874999 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -178.015 Base-Backbone interact. energy: -0.854 local terms energy: -210.400037 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -565.437332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.437332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.437332 (E_RNA) where: Base-Base interactions energy: -380.487 where: short stacking energy: -177.266 Base-Backbone interact. energy: 3.636 local terms energy: -188.586476 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -301.904488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.904488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.904488 (E_RNA) where: Base-Base interactions energy: -172.967 where: short stacking energy: -77.880 Base-Backbone interact. energy: 3.631 local terms energy: -132.568989 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -294.429473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.429473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.429473 (E_RNA) where: Base-Base interactions energy: -139.122 where: short stacking energy: -88.591 Base-Backbone interact. energy: 1.988 local terms energy: -157.295406 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -4.307 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: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -315.694341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.694341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.694341 (E_RNA) where: Base-Base interactions energy: -163.155 where: short stacking energy: -69.281 Base-Backbone interact. energy: -0.578 local terms energy: -151.961410 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -854.182313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.182313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.182313 (E_RNA) where: Base-Base interactions energy: -595.455 where: short stacking energy: -248.721 Base-Backbone interact. energy: -0.294 local terms energy: -258.433570 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -76.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -804.289840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.289840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.289840 (E_RNA) where: Base-Base interactions energy: -540.772 where: short stacking energy: -232.129 Base-Backbone interact. energy: -2.376 local terms energy: -261.141287 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -74.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -816.098540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.098540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.098540 (E_RNA) where: Base-Base interactions energy: -562.776 where: short stacking energy: -245.237 Base-Backbone interact. energy: -1.427 local terms energy: -251.895686 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -39.391 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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -787.871824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.871824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.871824 (E_RNA) where: Base-Base interactions energy: -538.233 where: short stacking energy: -238.411 Base-Backbone interact. energy: -1.030 local terms energy: -248.608625 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -71.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -687.067643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.067643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.067643 (E_RNA) where: Base-Base interactions energy: -460.134 where: short stacking energy: -209.955 Base-Backbone interact. energy: -0.665 local terms energy: -226.268430 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -60.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -612.518781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.518781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.518781 (E_RNA) where: Base-Base interactions energy: -410.246 where: short stacking energy: -175.490 Base-Backbone interact. energy: 0.219 local terms energy: -202.492027 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -35.421 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: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -556.905591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.905591 (E_RNA) where: Base-Base interactions energy: -366.953 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.406 local terms energy: -189.546499 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -42.088 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: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -400.339483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.339483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.339483 (E_RNA) where: Base-Base interactions energy: -244.583 where: short stacking energy: -119.665 Base-Backbone interact. energy: 0.368 local terms energy: -156.123805 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -288.725954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.725954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.725954 (E_RNA) where: Base-Base interactions energy: -154.829 where: short stacking energy: -88.963 Base-Backbone interact. energy: 7.174 local terms energy: -141.070962 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: 2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -349.181040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.181040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.181040 (E_RNA) where: Base-Base interactions energy: -205.833 where: short stacking energy: -95.218 Base-Backbone interact. energy: 1.966 local terms energy: -145.313800 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -842.058863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.058863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.058863 (E_RNA) where: Base-Base interactions energy: -575.415 where: short stacking energy: -245.132 Base-Backbone interact. energy: -0.380 local terms energy: -266.263669 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -801.271369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.271369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.271369 (E_RNA) where: Base-Base interactions energy: -533.444 where: short stacking energy: -235.859 Base-Backbone interact. energy: -2.221 local terms energy: -265.606957 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -72.150 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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -798.705425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.705425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.705425 (E_RNA) where: Base-Base interactions energy: -555.308 where: short stacking energy: -236.522 Base-Backbone interact. energy: -0.775 local terms energy: -242.623005 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -65.841 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -786.172767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.172767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.172767 (E_RNA) where: Base-Base interactions energy: -559.151 where: short stacking energy: -233.582 Base-Backbone interact. energy: 1.048 local terms energy: -228.069444 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -64.086 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: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -697.080866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.080866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.080866 (E_RNA) where: Base-Base interactions energy: -466.153 where: short stacking energy: -220.068 Base-Backbone interact. energy: 0.963 local terms energy: -231.890882 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -646.856961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.856961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.856961 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -195.139 Base-Backbone interact. energy: -0.548 local terms energy: -218.231945 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -52.028 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: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -579.074451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074451 (E_RNA) where: Base-Base interactions energy: -382.350 where: short stacking energy: -185.822 Base-Backbone interact. energy: -0.157 local terms energy: -196.567200 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -443.757365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.757365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.757365 (E_RNA) where: Base-Base interactions energy: -272.754 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.444 local terms energy: -170.558601 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -24.525 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -326.094547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.094547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.094547 (E_RNA) where: Base-Base interactions energy: -190.667 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.211 local terms energy: -135.216696 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -258.077786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.077786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.077786 (E_RNA) where: Base-Base interactions energy: -127.773 where: short stacking energy: -69.378 Base-Backbone interact. energy: 1.185 local terms energy: -131.489919 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: 9.594 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: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -853.194453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.194453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.194453 (E_RNA) where: Base-Base interactions energy: -587.989 where: short stacking energy: -255.191 Base-Backbone interact. energy: -0.408 local terms energy: -264.797781 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -77.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -787.808923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.808923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.808923 (E_RNA) where: Base-Base interactions energy: -533.047 where: short stacking energy: -225.058 Base-Backbone interact. energy: 0.424 local terms energy: -255.186092 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -67.594 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: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -795.494800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.494800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.494800 (E_RNA) where: Base-Base interactions energy: -542.236 where: short stacking energy: -243.562 Base-Backbone interact. energy: -0.711 local terms energy: -252.548278 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -70.139 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: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -771.423368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.423368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.423368 (E_RNA) where: Base-Base interactions energy: -531.444 where: short stacking energy: -232.026 Base-Backbone interact. energy: -0.568 local terms energy: -239.412079 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -69.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -682.862553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.862553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.862553 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -197.099 Base-Backbone interact. energy: 1.847 local terms energy: -248.772151 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -60.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -646.474721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.474721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.474721 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -181.947 Base-Backbone interact. energy: -0.790 local terms energy: -228.280115 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -59.757 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: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -576.359553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.359553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.359553 (E_RNA) where: Base-Base interactions energy: -388.014 where: short stacking energy: -171.910 Base-Backbone interact. energy: 0.458 local terms energy: -188.803838 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -31.886 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: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -453.405044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.405044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.405044 (E_RNA) where: Base-Base interactions energy: -269.171 where: short stacking energy: -136.036 Base-Backbone interact. energy: -1.173 local terms energy: -183.060945 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -314.544422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.544422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.544422 (E_RNA) where: Base-Base interactions energy: -166.662 where: short stacking energy: -94.152 Base-Backbone interact. energy: 0.292 local terms energy: -148.174804 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -291.308606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.308606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.308606 (E_RNA) where: Base-Base interactions energy: -146.101 where: short stacking energy: -85.331 Base-Backbone interact. energy: -2.764 local terms energy: -142.444298 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -11.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -849.874388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.874388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.874388 (E_RNA) where: Base-Base interactions energy: -598.083 where: short stacking energy: -250.604 Base-Backbone interact. energy: -0.596 local terms energy: -251.195635 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -72.512 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -790.792327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.792327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.792327 (E_RNA) where: Base-Base interactions energy: -532.218 where: short stacking energy: -223.103 Base-Backbone interact. energy: -1.244 local terms energy: -257.330054 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -69.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -804.934565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.934565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.934565 (E_RNA) where: Base-Base interactions energy: -555.002 where: short stacking energy: -231.377 Base-Backbone interact. energy: -1.296 local terms energy: -248.636443 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -69.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -757.526724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.526724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.526724 (E_RNA) where: Base-Base interactions energy: -529.369 where: short stacking energy: -227.556 Base-Backbone interact. energy: -0.142 local terms energy: -228.015770 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -67.352 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: 302 Temperature: 1.100000 Total energy: -674.891472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.891472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.891472 (E_RNA) where: Base-Base interactions energy: -453.672 where: short stacking energy: -200.728 Base-Backbone interact. energy: 1.085 local terms energy: -222.304403 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -56.271 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -627.880260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.880260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.880260 (E_RNA) where: Base-Base interactions energy: -433.786 where: short stacking energy: -194.834 Base-Backbone interact. energy: -0.981 local terms energy: -193.113419 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -632.388125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.388125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.388125 (E_RNA) where: Base-Base interactions energy: -430.254 where: short stacking energy: -190.427 Base-Backbone interact. energy: -2.200 local terms energy: -199.934316 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -43.808 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: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -420.731738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.731738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.731738 (E_RNA) where: Base-Base interactions energy: -268.357 where: short stacking energy: -137.361 Base-Backbone interact. energy: -1.360 local terms energy: -151.014287 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -321.532065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.532065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.532065 (E_RNA) where: Base-Base interactions energy: -164.797 where: short stacking energy: -89.090 Base-Backbone interact. energy: -1.858 local terms energy: -154.877135 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -11.033 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: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -283.402872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.402872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.402872 (E_RNA) where: Base-Base interactions energy: -150.679 where: short stacking energy: -83.616 Base-Backbone interact. energy: 7.997 local terms energy: -140.721783 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -5.362 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -842.859563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.859563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.859563 (E_RNA) where: Base-Base interactions energy: -577.276 where: short stacking energy: -240.032 Base-Backbone interact. energy: -0.808 local terms energy: -264.776134 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -76.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -803.913889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.913889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.913889 (E_RNA) where: Base-Base interactions energy: -548.042 where: short stacking energy: -238.532 Base-Backbone interact. energy: 0.558 local terms energy: -256.430686 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -73.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -796.444265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.444265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.444265 (E_RNA) where: Base-Base interactions energy: -559.494 where: short stacking energy: -227.634 Base-Backbone interact. energy: 1.718 local terms energy: -238.668350 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -767.834960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.834960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.834960 (E_RNA) where: Base-Base interactions energy: -524.611 where: short stacking energy: -225.874 Base-Backbone interact. energy: -0.763 local terms energy: -242.461041 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -68.149 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: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -694.516194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.516194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.516194 (E_RNA) where: Base-Base interactions energy: -464.390 where: short stacking energy: -232.843 Base-Backbone interact. energy: -0.080 local terms energy: -230.045934 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -635.228560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.228560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.228560 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -199.653 Base-Backbone interact. energy: 0.117 local terms energy: -219.823339 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -610.746454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.746454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.746454 (E_RNA) where: Base-Base interactions energy: -397.858 where: short stacking energy: -180.583 Base-Backbone interact. energy: -0.641 local terms energy: -212.248303 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -55.043 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: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -395.903715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.903715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.903715 (E_RNA) where: Base-Base interactions energy: -236.670 where: short stacking energy: -113.896 Base-Backbone interact. energy: -0.651 local terms energy: -158.582417 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -356.343907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.343907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.343907 (E_RNA) where: Base-Base interactions energy: -206.088 where: short stacking energy: -91.792 Base-Backbone interact. energy: 0.603 local terms energy: -150.858615 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -236.053481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.053481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.053481 (E_RNA) where: Base-Base interactions energy: -104.580 where: short stacking energy: -54.407 Base-Backbone interact. energy: -0.663 local terms energy: -130.811029 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: 1.815 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: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -848.763452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.763452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.763452 (E_RNA) where: Base-Base interactions energy: -582.927 where: short stacking energy: -244.113 Base-Backbone interact. energy: -1.064 local terms energy: -264.773123 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -74.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -803.283731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.283731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.283731 (E_RNA) where: Base-Base interactions energy: -547.760 where: short stacking energy: -229.968 Base-Backbone interact. energy: -0.672 local terms energy: -254.852241 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -789.358032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.358032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.358032 (E_RNA) where: Base-Base interactions energy: -539.461 where: short stacking energy: -235.193 Base-Backbone interact. energy: 1.050 local terms energy: -250.947603 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -774.616797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.616797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.616797 (E_RNA) where: Base-Base interactions energy: -542.162 where: short stacking energy: -232.303 Base-Backbone interact. energy: -0.772 local terms energy: -231.682451 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -713.404743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.404743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.404743 (E_RNA) where: Base-Base interactions energy: -475.471 where: short stacking energy: -209.219 Base-Backbone interact. energy: 0.462 local terms energy: -238.396175 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -663.265017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.265017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.265017 (E_RNA) where: Base-Base interactions energy: -446.279 where: short stacking energy: -215.449 Base-Backbone interact. energy: -0.660 local terms energy: -216.325453 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -60.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -591.471876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.471876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.471876 (E_RNA) where: Base-Base interactions energy: -370.190 where: short stacking energy: -184.804 Base-Backbone interact. energy: 0.111 local terms energy: -221.393479 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -45.849 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: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -411.523312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.523312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.523312 (E_RNA) where: Base-Base interactions energy: -243.985 where: short stacking energy: -123.372 Base-Backbone interact. energy: 0.344 local terms energy: -167.881901 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -299.170713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.170713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.170713 (E_RNA) where: Base-Base interactions energy: -135.642 where: short stacking energy: -76.739 Base-Backbone interact. energy: 1.373 local terms energy: -164.901422 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -13.040 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: 304 Temperature: 1.350000 Total energy: -222.759609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.759609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.759609 (E_RNA) where: Base-Base interactions energy: -87.632 where: short stacking energy: -56.992 Base-Backbone interact. energy: -0.252 local terms energy: -134.876244 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: 9.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -856.478499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.478499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.478499 (E_RNA) where: Base-Base interactions energy: -589.387 where: short stacking energy: -247.807 Base-Backbone interact. energy: -1.237 local terms energy: -265.853857 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -73.787 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -793.038425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.038425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.038425 (E_RNA) where: Base-Base interactions energy: -547.101 where: short stacking energy: -231.637 Base-Backbone interact. energy: -1.415 local terms energy: -244.523025 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -73.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -794.950306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.950306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.950306 (E_RNA) where: Base-Base interactions energy: -569.742 where: short stacking energy: -247.824 Base-Backbone interact. energy: -1.568 local terms energy: -223.640473 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -65.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -759.293527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.293527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.293527 (E_RNA) where: Base-Base interactions energy: -515.428 where: short stacking energy: -212.043 Base-Backbone interact. energy: -1.557 local terms energy: -242.308682 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -719.505960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.505960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.505960 (E_RNA) where: Base-Base interactions energy: -495.469 where: short stacking energy: -223.315 Base-Backbone interact. energy: -0.205 local terms energy: -223.831881 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -64.948 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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -696.442194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.442194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.442194 (E_RNA) where: Base-Base interactions energy: -474.442 where: short stacking energy: -233.993 Base-Backbone interact. energy: 1.620 local terms energy: -223.620591 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -61.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -536.297567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.297567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.297567 (E_RNA) where: Base-Base interactions energy: -349.122 where: short stacking energy: -157.908 Base-Backbone interact. energy: -1.222 local terms energy: -185.954307 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -421.292832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.292832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.292832 (E_RNA) where: Base-Base interactions energy: -242.660 where: short stacking energy: -127.409 Base-Backbone interact. energy: -0.468 local terms energy: -178.164228 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -327.941650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.941650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.941650 (E_RNA) where: Base-Base interactions energy: -167.171 where: short stacking energy: -113.318 Base-Backbone interact. energy: -0.855 local terms energy: -159.915235 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -209.560950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.560950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.560950 (E_RNA) where: Base-Base interactions energy: -81.982 where: short stacking energy: -59.400 Base-Backbone interact. energy: 0.750 local terms energy: -128.328100 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: 3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -861.839711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.839711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.839711 (E_RNA) where: Base-Base interactions energy: -600.996 where: short stacking energy: -256.072 Base-Backbone interact. energy: -0.346 local terms energy: -260.497876 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -799.311453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.311453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.311453 (E_RNA) where: Base-Base interactions energy: -552.035 where: short stacking energy: -230.625 Base-Backbone interact. energy: -2.057 local terms energy: -245.219875 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -64.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -792.755908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.755908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.755908 (E_RNA) where: Base-Base interactions energy: -554.413 where: short stacking energy: -218.792 Base-Backbone interact. energy: -1.306 local terms energy: -237.037464 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -62.809 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: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -775.901314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.901314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.901314 (E_RNA) where: Base-Base interactions energy: -530.897 where: short stacking energy: -237.911 Base-Backbone interact. energy: -1.998 local terms energy: -243.006395 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -66.925 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: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -706.028846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.028846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.028846 (E_RNA) where: Base-Base interactions energy: -474.484 where: short stacking energy: -203.182 Base-Backbone interact. energy: -0.701 local terms energy: -230.844270 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -61.779 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: 306 Temperature: 1.150000 Total energy: -656.089861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.089861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.089861 (E_RNA) where: Base-Base interactions energy: -447.444 where: short stacking energy: -211.072 Base-Backbone interact. energy: -0.282 local terms energy: -208.364121 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -57.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -561.630190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.630190 (E_RNA) where: Base-Base interactions energy: -366.699 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.817 local terms energy: -194.113995 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -434.260598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.260598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.260598 (E_RNA) where: Base-Base interactions energy: -260.237 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.574 local terms energy: -173.450057 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -331.506600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.506600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.506600 (E_RNA) where: Base-Base interactions energy: -166.652 where: short stacking energy: -102.961 Base-Backbone interact. energy: 0.525 local terms energy: -165.379437 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -14.757 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: 306 Temperature: 1.350000 Total energy: -205.376059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.376059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.376059 (E_RNA) where: Base-Base interactions energy: -78.046 where: short stacking energy: -64.487 Base-Backbone interact. energy: -0.784 local terms energy: -126.545588 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -856.244463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.244463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.244463 (E_RNA) where: Base-Base interactions energy: -607.484 where: short stacking energy: -242.468 Base-Backbone interact. energy: -0.239 local terms energy: -248.521296 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -71.713 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -794.317078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.317078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.317078 (E_RNA) where: Base-Base interactions energy: -538.673 where: short stacking energy: -235.685 Base-Backbone interact. energy: -0.413 local terms energy: -255.231665 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -784.961887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.961887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.961887 (E_RNA) where: Base-Base interactions energy: -537.930 where: short stacking energy: -225.602 Base-Backbone interact. energy: -0.961 local terms energy: -246.070455 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -65.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -773.081076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.081076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.081076 (E_RNA) where: Base-Base interactions energy: -524.083 where: short stacking energy: -223.940 Base-Backbone interact. energy: -1.470 local terms energy: -247.528561 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -62.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -734.150329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.150329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.150329 (E_RNA) where: Base-Base interactions energy: -511.917 where: short stacking energy: -236.294 Base-Backbone interact. energy: 1.490 local terms energy: -223.723658 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -680.120095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.120095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.120095 (E_RNA) where: Base-Base interactions energy: -448.237 where: short stacking energy: -196.424 Base-Backbone interact. energy: -1.356 local terms energy: -230.526619 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -56.168 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: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -541.622480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.622480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.622480 (E_RNA) where: Base-Base interactions energy: -345.584 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.911 local terms energy: -195.127730 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -352.735859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.735859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.735859 (E_RNA) where: Base-Base interactions energy: -182.417 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.583 local terms energy: -169.735391 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -421.609849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.609849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.609849 (E_RNA) where: Base-Base interactions energy: -237.521 where: short stacking energy: -120.975 Base-Backbone interact. energy: -0.325 local terms energy: -183.763685 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -224.239203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.239203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.239203 (E_RNA) where: Base-Base interactions energy: -84.039 where: short stacking energy: -75.377 Base-Backbone interact. energy: 1.136 local terms energy: -141.336442 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: 2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -852.087811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.087811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.087811 (E_RNA) where: Base-Base interactions energy: -591.908 where: short stacking energy: -240.942 Base-Backbone interact. energy: -0.457 local terms energy: -259.722263 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -76.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -802.184796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.184796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.184796 (E_RNA) where: Base-Base interactions energy: -561.171 where: short stacking energy: -222.581 Base-Backbone interact. energy: 0.526 local terms energy: -241.539789 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -63.990 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: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -811.308017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.308017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.308017 (E_RNA) where: Base-Base interactions energy: -562.050 where: short stacking energy: -228.305 Base-Backbone interact. energy: -1.340 local terms energy: -247.917797 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -73.310 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -771.513865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.513865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.513865 (E_RNA) where: Base-Base interactions energy: -527.822 where: short stacking energy: -222.876 Base-Backbone interact. energy: -0.860 local terms energy: -242.831469 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -59.113 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: -726.302016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.302016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.302016 (E_RNA) where: Base-Base interactions energy: -502.794 where: short stacking energy: -227.486 Base-Backbone interact. energy: 0.853 local terms energy: -224.361745 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -69.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -676.426152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.426152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.426152 (E_RNA) where: Base-Base interactions energy: -445.011 where: short stacking energy: -217.935 Base-Backbone interact. energy: -0.438 local terms energy: -230.976713 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -562.643063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.643063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.643063 (E_RNA) where: Base-Base interactions energy: -368.149 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.263 local terms energy: -194.231181 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -324.140949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.140949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.140949 (E_RNA) where: Base-Base interactions energy: -178.803 where: short stacking energy: -88.290 Base-Backbone interact. energy: 1.446 local terms energy: -146.783794 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -349.176156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.176156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.176156 (E_RNA) where: Base-Base interactions energy: -204.976 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.536 local terms energy: -143.663928 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -23.465 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: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -205.928715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.928715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.928715 (E_RNA) where: Base-Base interactions energy: -68.496 where: short stacking energy: -67.440 Base-Backbone interact. energy: -0.532 local terms energy: -136.900250 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -836.377432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.377432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.377432 (E_RNA) where: Base-Base interactions energy: -579.272 where: short stacking energy: -229.669 Base-Backbone interact. energy: -0.925 local terms energy: -256.180302 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -74.049 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: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -785.096673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.096673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.096673 (E_RNA) where: Base-Base interactions energy: -536.837 where: short stacking energy: -224.427 Base-Backbone interact. energy: -0.654 local terms energy: -247.605880 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -793.589265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.589265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.589265 (E_RNA) where: Base-Base interactions energy: -563.927 where: short stacking energy: -234.248 Base-Backbone interact. energy: -0.751 local terms energy: -228.910655 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -67.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -770.591831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.591831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.591831 (E_RNA) where: Base-Base interactions energy: -531.358 where: short stacking energy: -222.027 Base-Backbone interact. energy: 2.568 local terms energy: -241.801341 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -69.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -710.950249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.950249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.950249 (E_RNA) where: Base-Base interactions energy: -478.298 where: short stacking energy: -233.562 Base-Backbone interact. energy: -1.351 local terms energy: -231.300903 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -682.159350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.159350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.159350 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -210.864 Base-Backbone interact. energy: -0.607 local terms energy: -245.562433 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -64.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -538.771455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.771455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.771455 (E_RNA) where: Base-Base interactions energy: -343.906 where: short stacking energy: -155.158 Base-Backbone interact. energy: -1.233 local terms energy: -193.632924 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -342.258370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.258370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.258370 (E_RNA) where: Base-Base interactions energy: -171.158 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.196 local terms energy: -170.904684 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -12.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -295.931081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.931081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.931081 (E_RNA) where: Base-Base interactions energy: -149.050 where: short stacking energy: -82.287 Base-Backbone interact. energy: 0.787 local terms energy: -147.668920 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -226.141723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.141723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.141723 (E_RNA) where: Base-Base interactions energy: -70.381 where: short stacking energy: -66.968 Base-Backbone interact. energy: 0.263 local terms energy: -156.023999 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -848.017037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.017037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.017037 (E_RNA) where: Base-Base interactions energy: -594.514 where: short stacking energy: -240.745 Base-Backbone interact. energy: -2.654 local terms energy: -250.848493 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -73.434 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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -793.493141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.493141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.493141 (E_RNA) where: Base-Base interactions energy: -535.461 where: short stacking energy: -227.115 Base-Backbone interact. energy: -1.314 local terms energy: -256.718275 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -68.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -782.405899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.405899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.405899 (E_RNA) where: Base-Base interactions energy: -532.823 where: short stacking energy: -230.877 Base-Backbone interact. energy: 1.719 local terms energy: -251.301517 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -792.935785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.935785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.935785 (E_RNA) where: Base-Base interactions energy: -544.062 where: short stacking energy: -225.385 Base-Backbone interact. energy: 0.235 local terms energy: -249.108894 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -66.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -688.580296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.580296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.580296 (E_RNA) where: Base-Base interactions energy: -450.263 where: short stacking energy: -216.963 Base-Backbone interact. energy: -0.071 local terms energy: -238.246038 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -684.454044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.454044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.454044 (E_RNA) where: Base-Base interactions energy: -463.884 where: short stacking energy: -220.576 Base-Backbone interact. energy: -1.337 local terms energy: -219.232981 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -577.026229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.026229 (E_RNA) where: Base-Base interactions energy: -377.621 where: short stacking energy: -168.981 Base-Backbone interact. energy: -1.458 local terms energy: -197.947210 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -46.106 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: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -338.203953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.203953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.203953 (E_RNA) where: Base-Base interactions energy: -172.978 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.558 local terms energy: -164.667924 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -300.030866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.030866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.030866 (E_RNA) where: Base-Base interactions energy: -158.227 where: short stacking energy: -89.087 Base-Backbone interact. energy: -0.969 local terms energy: -140.834160 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -205.564345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.564345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.564345 (E_RNA) where: Base-Base interactions energy: -67.721 where: short stacking energy: -67.846 Base-Backbone interact. energy: -0.667 local terms energy: -137.176747 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: 1.693 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: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -854.408340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.408340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.408340 (E_RNA) where: Base-Base interactions energy: -593.558 where: short stacking energy: -250.313 Base-Backbone interact. energy: -1.570 local terms energy: -259.280561 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -78.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -795.687566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.687566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.687566 (E_RNA) where: Base-Base interactions energy: -543.548 where: short stacking energy: -235.778 Base-Backbone interact. energy: -1.555 local terms energy: -250.584425 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -65.510 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: 311 Temperature: 1.000000 Total energy: -783.226538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.226538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.226538 (E_RNA) where: Base-Base interactions energy: -544.445 where: short stacking energy: -238.313 Base-Backbone interact. energy: 0.634 local terms energy: -239.415003 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -63.619 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: 311 Temperature: 1.050000 Total energy: -798.496294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.496294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.496294 (E_RNA) where: Base-Base interactions energy: -553.993 where: short stacking energy: -226.105 Base-Backbone interact. energy: 0.551 local terms energy: -245.054355 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -65.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -699.339447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.339447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.339447 (E_RNA) where: Base-Base interactions energy: -473.600 where: short stacking energy: -233.930 Base-Backbone interact. energy: -0.209 local terms energy: -225.530318 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -34.387 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -667.231813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.231813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.231813 (E_RNA) where: Base-Base interactions energy: -433.246 where: short stacking energy: -214.167 Base-Backbone interact. energy: -1.489 local terms energy: -232.496323 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -64.657 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: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -543.295834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.295834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.295834 (E_RNA) where: Base-Base interactions energy: -351.988 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.296 local terms energy: -191.011351 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -309.423812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.423812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.423812 (E_RNA) where: Base-Base interactions energy: -150.989 where: short stacking energy: -100.753 Base-Backbone interact. energy: -0.802 local terms energy: -157.633534 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -298.075286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.075286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.075286 (E_RNA) where: Base-Base interactions energy: -151.393 where: short stacking energy: -91.697 Base-Backbone interact. energy: 0.789 local terms energy: -147.471508 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: 4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -219.103760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.103760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.103760 (E_RNA) where: Base-Base interactions energy: -78.332 where: short stacking energy: -67.867 Base-Backbone interact. energy: 0.873 local terms energy: -141.644758 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: 3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -861.550868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.550868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.550868 (E_RNA) where: Base-Base interactions energy: -591.584 where: short stacking energy: -251.004 Base-Backbone interact. energy: 2.899 local terms energy: -272.865366 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -76.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -785.315381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.315381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.315381 (E_RNA) where: Base-Base interactions energy: -548.921 where: short stacking energy: -235.977 Base-Backbone interact. energy: -1.542 local terms energy: -234.852048 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -64.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -802.685264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.685264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.685264 (E_RNA) where: Base-Base interactions energy: -553.351 where: short stacking energy: -253.237 Base-Backbone interact. energy: -0.865 local terms energy: -248.469322 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -74.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -785.946420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.946420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.946420 (E_RNA) where: Base-Base interactions energy: -525.418 where: short stacking energy: -216.642 Base-Backbone interact. energy: 0.572 local terms energy: -261.099995 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -66.307 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: 312 Temperature: 1.100000 Total energy: -686.197156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.197156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.197156 (E_RNA) where: Base-Base interactions energy: -450.940 where: short stacking energy: -204.619 Base-Backbone interact. energy: -0.054 local terms energy: -235.202767 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -67.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -700.386823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.386823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.386823 (E_RNA) where: Base-Base interactions energy: -468.038 where: short stacking energy: -214.590 Base-Backbone interact. energy: -0.552 local terms energy: -231.796994 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -65.981 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: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -536.785133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.785133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.785133 (E_RNA) where: Base-Base interactions energy: -358.247 where: short stacking energy: -150.948 Base-Backbone interact. energy: 0.288 local terms energy: -178.826882 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -319.831987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.831987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.831987 (E_RNA) where: Base-Base interactions energy: -177.223 where: short stacking energy: -95.787 Base-Backbone interact. energy: -0.057 local terms energy: -142.551392 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -316.008741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.008741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.008741 (E_RNA) where: Base-Base interactions energy: -165.998 where: short stacking energy: -100.065 Base-Backbone interact. energy: -2.392 local terms energy: -147.618713 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: 0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -206.042179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.042179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.042179 (E_RNA) where: Base-Base interactions energy: -99.228 where: short stacking energy: -62.700 Base-Backbone interact. energy: -1.275 local terms energy: -105.538700 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: 18.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -863.195775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.195775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.195775 (E_RNA) where: Base-Base interactions energy: -599.108 where: short stacking energy: -241.518 Base-Backbone interact. energy: 0.310 local terms energy: -264.397558 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -818.973720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.973720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.973720 (E_RNA) where: Base-Base interactions energy: -558.716 where: short stacking energy: -230.488 Base-Backbone interact. energy: -1.228 local terms energy: -259.030148 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -75.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -768.972014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.972014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.972014 (E_RNA) where: Base-Base interactions energy: -531.052 where: short stacking energy: -219.557 Base-Backbone interact. energy: 2.724 local terms energy: -240.643860 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -61.076 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: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -791.188945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.188945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.188945 (E_RNA) where: Base-Base interactions energy: -544.494 where: short stacking energy: -230.063 Base-Backbone interact. energy: -1.666 local terms energy: -245.029054 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -66.182 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: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -691.411557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.411557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.411557 (E_RNA) where: Base-Base interactions energy: -454.562 where: short stacking energy: -219.056 Base-Backbone interact. energy: -0.344 local terms energy: -236.505932 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -692.519085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.519085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.519085 (E_RNA) where: Base-Base interactions energy: -456.401 where: short stacking energy: -210.668 Base-Backbone interact. energy: -0.619 local terms energy: -235.499371 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -62.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -562.064895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.064895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.064895 (E_RNA) where: Base-Base interactions energy: -348.774 where: short stacking energy: -171.436 Base-Backbone interact. energy: -1.125 local terms energy: -212.166325 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -347.276903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.276903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.276903 (E_RNA) where: Base-Base interactions energy: -172.937 where: short stacking energy: -101.913 Base-Backbone interact. energy: -0.821 local terms energy: -173.519175 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -14.140 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: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -311.970337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.970337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.970337 (E_RNA) where: Base-Base interactions energy: -152.345 where: short stacking energy: -88.531 Base-Backbone interact. energy: -1.026 local terms energy: -158.598700 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -11.819 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: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -206.293081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.293081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.293081 (E_RNA) where: Base-Base interactions energy: -63.040 where: short stacking energy: -55.904 Base-Backbone interact. energy: 0.613 local terms energy: -143.866430 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -832.244356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.244356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.244356 (E_RNA) where: Base-Base interactions energy: -574.628 where: short stacking energy: -254.171 Base-Backbone interact. energy: -1.139 local terms energy: -256.478108 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -75.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -838.868228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.868228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.868228 (E_RNA) where: Base-Base interactions energy: -583.769 where: short stacking energy: -233.985 Base-Backbone interact. energy: -1.840 local terms energy: -253.258765 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -72.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -803.340274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.340274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.340274 (E_RNA) where: Base-Base interactions energy: -556.026 where: short stacking energy: -220.990 Base-Backbone interact. energy: 6.837 local terms energy: -254.151577 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -70.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -738.132620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.132620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.132620 (E_RNA) where: Base-Base interactions energy: -512.487 where: short stacking energy: -211.285 Base-Backbone interact. energy: -0.884 local terms energy: -224.761352 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -31.300 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -682.328927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.328927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.328927 (E_RNA) where: Base-Base interactions energy: -450.765 where: short stacking energy: -201.990 Base-Backbone interact. energy: -0.413 local terms energy: -231.150516 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -65.764 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: 314 Temperature: 1.150000 Total energy: -684.512557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.512557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.512557 (E_RNA) where: Base-Base interactions energy: -467.331 where: short stacking energy: -222.269 Base-Backbone interact. energy: 0.335 local terms energy: -217.516011 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -549.293742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.293742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.293742 (E_RNA) where: Base-Base interactions energy: -363.483 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.777 local terms energy: -185.033377 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -357.861350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.861350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.861350 (E_RNA) where: Base-Base interactions energy: -187.625 where: short stacking energy: -104.518 Base-Backbone interact. energy: 0.306 local terms energy: -170.543195 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -313.266530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.266530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.266530 (E_RNA) where: Base-Base interactions energy: -159.943 where: short stacking energy: -94.074 Base-Backbone interact. energy: 0.106 local terms energy: -153.429167 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -213.891706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.891706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.891706 (E_RNA) where: Base-Base interactions energy: -67.496 where: short stacking energy: -60.658 Base-Backbone interact. energy: -1.328 local terms energy: -145.067485 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: 2.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -845.389490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.389490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.389490 (E_RNA) where: Base-Base interactions energy: -578.803 where: short stacking energy: -247.707 Base-Backbone interact. energy: -0.003 local terms energy: -266.583296 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -81.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -831.543067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.543067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.543067 (E_RNA) where: Base-Base interactions energy: -569.387 where: short stacking energy: -230.981 Base-Backbone interact. energy: -2.606 local terms energy: -259.550107 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -33.133 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: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -824.087827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.087827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.087827 (E_RNA) where: Base-Base interactions energy: -566.198 where: short stacking energy: -221.729 Base-Backbone interact. energy: -1.936 local terms energy: -255.954157 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -757.686907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.686907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.686907 (E_RNA) where: Base-Base interactions energy: -517.202 where: short stacking energy: -213.334 Base-Backbone interact. energy: 0.037 local terms energy: -240.521855 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -54.519 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: 315 Temperature: 1.100000 Total energy: -684.890406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.890406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.890406 (E_RNA) where: Base-Base interactions energy: -461.971 where: short stacking energy: -213.173 Base-Backbone interact. energy: -0.327 local terms energy: -222.591603 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -56.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -669.475994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.475994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.475994 (E_RNA) where: Base-Base interactions energy: -461.448 where: short stacking energy: -210.205 Base-Backbone interact. energy: -0.348 local terms energy: -207.680737 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -530.753325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.753325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.753325 (E_RNA) where: Base-Base interactions energy: -350.423 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.209 local terms energy: -180.121357 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -38.213 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: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -327.489626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.489626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.489626 (E_RNA) where: Base-Base interactions energy: -175.848 where: short stacking energy: -98.555 Base-Backbone interact. energy: -0.669 local terms energy: -150.972536 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.870 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -294.121661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.121661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.121661 (E_RNA) where: Base-Base interactions energy: -152.251 where: short stacking energy: -100.056 Base-Backbone interact. energy: -0.425 local terms energy: -141.446025 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -3.823 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: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -227.779833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.779833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.779833 (E_RNA) where: Base-Base interactions energy: -81.343 where: short stacking energy: -61.264 Base-Backbone interact. energy: -0.776 local terms energy: -145.660628 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -15.277 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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -857.628898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.628898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.628898 (E_RNA) where: Base-Base interactions energy: -583.291 where: short stacking energy: -242.562 Base-Backbone interact. energy: -0.154 local terms energy: -274.183127 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -76.994 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -844.115911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.115911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.115911 (E_RNA) where: Base-Base interactions energy: -582.569 where: short stacking energy: -237.141 Base-Backbone interact. energy: -0.440 local terms energy: -261.106872 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -77.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -806.984461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.984461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.984461 (E_RNA) where: Base-Base interactions energy: -558.334 where: short stacking energy: -246.297 Base-Backbone interact. energy: 1.145 local terms energy: -249.795144 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -70.373 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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -738.999505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.999505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.999505 (E_RNA) where: Base-Base interactions energy: -508.178 where: short stacking energy: -227.045 Base-Backbone interact. energy: -0.636 local terms energy: -230.184964 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -58.660 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: 316 Temperature: 1.100000 Total energy: -740.839053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.839053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.839053 (E_RNA) where: Base-Base interactions energy: -486.720 where: short stacking energy: -236.413 Base-Backbone interact. energy: 0.113 local terms energy: -254.231724 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -66.154 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -655.754435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.754435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.754435 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -205.315 Base-Backbone interact. energy: -1.600 local terms energy: -216.643764 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -61.333 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: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -528.247376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.247376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.247376 (E_RNA) where: Base-Base interactions energy: -337.760 where: short stacking energy: -134.491 Base-Backbone interact. energy: 2.588 local terms energy: -193.075008 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -367.548769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.548769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.548769 (E_RNA) where: Base-Base interactions energy: -197.151 where: short stacking energy: -108.595 Base-Backbone interact. energy: -0.513 local terms energy: -169.884775 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -286.622301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.622301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.622301 (E_RNA) where: Base-Base interactions energy: -130.643 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.516 local terms energy: -155.463387 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -6.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -277.230874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.230874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.230874 (E_RNA) where: Base-Base interactions energy: -128.682 where: short stacking energy: -67.720 Base-Backbone interact. energy: -1.267 local terms energy: -147.282037 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -854.433292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.433292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.433292 (E_RNA) where: Base-Base interactions energy: -591.512 where: short stacking energy: -255.441 Base-Backbone interact. energy: -0.185 local terms energy: -262.736492 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -75.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -837.289159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.289159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.289159 (E_RNA) where: Base-Base interactions energy: -586.871 where: short stacking energy: -239.274 Base-Backbone interact. energy: -1.089 local terms energy: -249.329034 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -66.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -814.323532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.323532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.323532 (E_RNA) where: Base-Base interactions energy: -564.054 where: short stacking energy: -242.456 Base-Backbone interact. energy: -0.986 local terms energy: -249.283449 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -71.180 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -749.288205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.288205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.288205 (E_RNA) where: Base-Base interactions energy: -536.168 where: short stacking energy: -232.333 Base-Backbone interact. energy: -0.637 local terms energy: -212.483160 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -733.969484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.969484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.969484 (E_RNA) where: Base-Base interactions energy: -494.400 where: short stacking energy: -233.691 Base-Backbone interact. energy: -1.214 local terms energy: -238.355923 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -70.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -666.420133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.420133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.420133 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -202.244 Base-Backbone interact. energy: -0.187 local terms energy: -233.731271 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -538.387596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.387596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.387596 (E_RNA) where: Base-Base interactions energy: -360.353 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.640 local terms energy: -177.394741 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -38.029 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: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -374.899768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.899768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.899768 (E_RNA) where: Base-Base interactions energy: -199.048 where: short stacking energy: -89.029 Base-Backbone interact. energy: 0.450 local terms energy: -176.301773 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -13.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -376.057279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.057279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.057279 (E_RNA) where: Base-Base interactions energy: -226.105 where: short stacking energy: -107.747 Base-Backbone interact. energy: 0.073 local terms energy: -150.024605 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -302.219040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.219040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.219040 (E_RNA) where: Base-Base interactions energy: -149.491 where: short stacking energy: -88.314 Base-Backbone interact. energy: 1.881 local terms energy: -154.609115 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -852.035902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.035902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.035902 (E_RNA) where: Base-Base interactions energy: -578.690 where: short stacking energy: -237.876 Base-Backbone interact. energy: -1.673 local terms energy: -271.672851 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -77.422 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: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -805.155245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.155245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.155245 (E_RNA) where: Base-Base interactions energy: -556.469 where: short stacking energy: -238.068 Base-Backbone interact. energy: -0.780 local terms energy: -247.906420 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -69.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -759.472347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.472347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.472347 (E_RNA) where: Base-Base interactions energy: -516.938 where: short stacking energy: -223.923 Base-Backbone interact. energy: -1.467 local terms energy: -241.066476 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -64.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -797.676549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.676549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.676549 (E_RNA) where: Base-Base interactions energy: -535.897 where: short stacking energy: -229.358 Base-Backbone interact. energy: -0.109 local terms energy: -261.671189 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -73.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -733.860955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.860955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.860955 (E_RNA) where: Base-Base interactions energy: -509.606 where: short stacking energy: -216.622 Base-Backbone interact. energy: -0.394 local terms energy: -223.860858 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -61.227 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: 318 Temperature: 1.150000 Total energy: -677.347914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.347914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.347914 (E_RNA) where: Base-Base interactions energy: -441.896 where: short stacking energy: -215.679 Base-Backbone interact. energy: -1.632 local terms energy: -233.819914 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -579.355693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.355693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355693 (E_RNA) where: Base-Base interactions energy: -369.730 where: short stacking energy: -165.509 Base-Backbone interact. energy: -1.212 local terms energy: -208.413268 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -48.290 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: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -329.656372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.656372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.656372 (E_RNA) where: Base-Base interactions energy: -167.653 where: short stacking energy: -97.035 Base-Backbone interact. energy: -0.559 local terms energy: -161.444310 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -377.673550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.673550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.673550 (E_RNA) where: Base-Base interactions energy: -217.373 where: short stacking energy: -106.234 Base-Backbone interact. energy: 0.826 local terms energy: -161.126365 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -20.683 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: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -283.952082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.952082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.952082 (E_RNA) where: Base-Base interactions energy: -144.867 where: short stacking energy: -80.305 Base-Backbone interact. energy: -0.848 local terms energy: -138.236982 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -861.407719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.407719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.407719 (E_RNA) where: Base-Base interactions energy: -609.671 where: short stacking energy: -248.779 Base-Backbone interact. energy: -1.834 local terms energy: -249.903494 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -67.726 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -776.379432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.379432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.379432 (E_RNA) where: Base-Base interactions energy: -533.183 where: short stacking energy: -242.168 Base-Backbone interact. energy: 0.367 local terms energy: -243.563213 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -66.366 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: 319 Temperature: 1.000000 Total energy: -799.904512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.904512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.904512 (E_RNA) where: Base-Base interactions energy: -554.492 where: short stacking energy: -224.001 Base-Backbone interact. energy: -0.974 local terms energy: -244.438552 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -67.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -790.905176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.905176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.905176 (E_RNA) where: Base-Base interactions energy: -551.579 where: short stacking energy: -233.883 Base-Backbone interact. energy: -0.876 local terms energy: -238.449781 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -68.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -721.618820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.618820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.618820 (E_RNA) where: Base-Base interactions energy: -474.220 where: short stacking energy: -225.780 Base-Backbone interact. energy: -1.309 local terms energy: -246.090255 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -660.638794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.638794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.638794 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -208.627 Base-Backbone interact. energy: -1.021 local terms energy: -226.080451 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -32.137 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: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -604.518802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.518802 (E_RNA) where: Base-Base interactions energy: -390.038 where: short stacking energy: -194.369 Base-Backbone interact. energy: 2.845 local terms energy: -217.325192 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -396.576321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.576321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.576321 (E_RNA) where: Base-Base interactions energy: -239.060 where: short stacking energy: -120.893 Base-Backbone interact. energy: -0.386 local terms energy: -157.129839 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -338.685392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.685392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.685392 (E_RNA) where: Base-Base interactions energy: -187.245 where: short stacking energy: -98.230 Base-Backbone interact. energy: -0.145 local terms energy: -151.294887 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -295.145282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.145282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.145282 (E_RNA) where: Base-Base interactions energy: -152.364 where: short stacking energy: -84.244 Base-Backbone interact. energy: -0.356 local terms energy: -142.424585 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -13.620 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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -851.788071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.788071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.788071 (E_RNA) where: Base-Base interactions energy: -588.281 where: short stacking energy: -236.625 Base-Backbone interact. energy: -1.926 local terms energy: -261.581231 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -76.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -793.354653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.354653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.354653 (E_RNA) where: Base-Base interactions energy: -531.956 where: short stacking energy: -231.876 Base-Backbone interact. energy: -1.225 local terms energy: -260.173497 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -72.552 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: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -817.927437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.927437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.927437 (E_RNA) where: Base-Base interactions energy: -583.605 where: short stacking energy: -237.661 Base-Backbone interact. energy: 0.730 local terms energy: -235.051557 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -65.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -779.694812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.694812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.694812 (E_RNA) where: Base-Base interactions energy: -544.187 where: short stacking energy: -224.336 Base-Backbone interact. energy: -0.988 local terms energy: -234.520302 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -68.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -693.325184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.325184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.325184 (E_RNA) where: Base-Base interactions energy: -458.658 where: short stacking energy: -210.975 Base-Backbone interact. energy: -1.165 local terms energy: -233.502445 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -63.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -670.129846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.129846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.129846 (E_RNA) where: Base-Base interactions energy: -456.556 where: short stacking energy: -200.061 Base-Backbone interact. energy: -1.345 local terms energy: -212.228562 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -59.315 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: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -612.644823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.644823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.644823 (E_RNA) where: Base-Base interactions energy: -403.245 where: short stacking energy: -191.120 Base-Backbone interact. energy: -0.815 local terms energy: -208.585387 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -57.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -404.809706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.809706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.809706 (E_RNA) where: Base-Base interactions energy: -258.792 where: short stacking energy: -121.833 Base-Backbone interact. energy: 0.240 local terms energy: -146.257117 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -322.252408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.252408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.252408 (E_RNA) where: Base-Base interactions energy: -165.500 where: short stacking energy: -93.141 Base-Backbone interact. energy: -1.087 local terms energy: -155.664979 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -294.985530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.985530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.985530 (E_RNA) where: Base-Base interactions energy: -140.891 where: short stacking energy: -87.634 Base-Backbone interact. energy: -0.633 local terms energy: -153.461892 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: 3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -842.286988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.286988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.286988 (E_RNA) where: Base-Base interactions energy: -583.494 where: short stacking energy: -248.055 Base-Backbone interact. energy: -0.513 local terms energy: -258.280922 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -84.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -836.140525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.140525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.140525 (E_RNA) where: Base-Base interactions energy: -576.731 where: short stacking energy: -245.867 Base-Backbone interact. energy: -0.767 local terms energy: -258.642029 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -57.915 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -75.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -756.540402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.540402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.540402 (E_RNA) where: Base-Base interactions energy: -518.774 where: short stacking energy: -225.019 Base-Backbone interact. energy: -0.187 local terms energy: -237.579421 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -73.998 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: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -782.609949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.609949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.609949 (E_RNA) where: Base-Base interactions energy: -551.283 where: short stacking energy: -233.853 Base-Backbone interact. energy: 2.489 local terms energy: -233.815564 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -689.835633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.835633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.835633 (E_RNA) where: Base-Base interactions energy: -457.939 where: short stacking energy: -198.303 Base-Backbone interact. energy: -0.506 local terms energy: -231.389951 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -60.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -648.891916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.891916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.891916 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -209.280 Base-Backbone interact. energy: 1.222 local terms energy: -218.299211 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -52.780 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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -543.097270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.097270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.097270 (E_RNA) where: Base-Base interactions energy: -345.425 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.615 local terms energy: -197.057102 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -338.003359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.003359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.003359 (E_RNA) where: Base-Base interactions energy: -189.825 where: short stacking energy: -94.713 Base-Backbone interact. energy: -1.770 local terms energy: -146.408813 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -386.127204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.127204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.127204 (E_RNA) where: Base-Base interactions energy: -237.829 where: short stacking energy: -82.833 Base-Backbone interact. energy: -0.801 local terms energy: -147.496838 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -5.114 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: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -316.832753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.832753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.832753 (E_RNA) where: Base-Base interactions energy: -173.227 where: short stacking energy: -79.656 Base-Backbone interact. energy: -0.332 local terms energy: -143.274212 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -853.058165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.058165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.058165 (E_RNA) where: Base-Base interactions energy: -586.561 where: short stacking energy: -255.962 Base-Backbone interact. energy: -1.081 local terms energy: -265.415896 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -75.071 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -823.427052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.427052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.427052 (E_RNA) where: Base-Base interactions energy: -578.820 where: short stacking energy: -246.705 Base-Backbone interact. energy: -0.348 local terms energy: -244.259298 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -72.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -789.927987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.927987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.927987 (E_RNA) where: Base-Base interactions energy: -538.205 where: short stacking energy: -224.280 Base-Backbone interact. energy: -0.362 local terms energy: -251.360942 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -68.631 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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -773.015443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.015443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.015443 (E_RNA) where: Base-Base interactions energy: -533.538 where: short stacking energy: -243.389 Base-Backbone interact. energy: -0.780 local terms energy: -238.697151 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -35.339 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -685.516425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.516425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.516425 (E_RNA) where: Base-Base interactions energy: -456.267 where: short stacking energy: -197.993 Base-Backbone interact. energy: -0.834 local terms energy: -228.415202 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -52.562 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: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -670.112573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.112573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.112573 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -212.270 Base-Backbone interact. energy: 1.522 local terms energy: -238.749966 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -540.485942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.485942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.485942 (E_RNA) where: Base-Base interactions energy: -362.689 where: short stacking energy: -164.936 Base-Backbone interact. energy: 4.291 local terms energy: -182.087806 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -352.186917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.186917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.186917 (E_RNA) where: Base-Base interactions energy: -186.642 where: short stacking energy: -103.820 Base-Backbone interact. energy: -1.157 local terms energy: -164.387868 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -392.878479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.878479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.878479 (E_RNA) where: Base-Base interactions energy: -234.236 where: short stacking energy: -120.840 Base-Backbone interact. energy: 0.017 local terms energy: -158.659302 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -328.792732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.792732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.792732 (E_RNA) where: Base-Base interactions energy: -162.688 where: short stacking energy: -73.881 Base-Backbone interact. energy: -0.231 local terms energy: -165.873114 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -845.892861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.892861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.892861 (E_RNA) where: Base-Base interactions energy: -583.141 where: short stacking energy: -230.974 Base-Backbone interact. energy: -0.653 local terms energy: -262.098651 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -78.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -842.193964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.193964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.193964 (E_RNA) where: Base-Base interactions energy: -582.283 where: short stacking energy: -241.482 Base-Backbone interact. energy: -2.072 local terms energy: -257.839088 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -72.889 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -809.926884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.926884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.926884 (E_RNA) where: Base-Base interactions energy: -557.477 where: short stacking energy: -223.433 Base-Backbone interact. energy: -1.140 local terms energy: -251.310010 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -771.733668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.733668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.733668 (E_RNA) where: Base-Base interactions energy: -519.307 where: short stacking energy: -232.699 Base-Backbone interact. energy: -2.309 local terms energy: -250.118377 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -690.914097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.914097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.914097 (E_RNA) where: Base-Base interactions energy: -466.626 where: short stacking energy: -203.524 Base-Backbone interact. energy: -0.615 local terms energy: -223.672890 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -65.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -650.845004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.845004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.845004 (E_RNA) where: Base-Base interactions energy: -429.463 where: short stacking energy: -185.296 Base-Backbone interact. energy: -0.333 local terms energy: -221.048230 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -53.096 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: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -546.699389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.699389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.699389 (E_RNA) where: Base-Base interactions energy: -347.400 where: short stacking energy: -168.304 Base-Backbone interact. energy: 1.867 local terms energy: -201.166123 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -34.424 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -462.294115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.294115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.294115 (E_RNA) where: Base-Base interactions energy: -288.376 where: short stacking energy: -141.450 Base-Backbone interact. energy: -0.445 local terms energy: -173.472981 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -279.109328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.109328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.109328 (E_RNA) where: Base-Base interactions energy: -150.057 where: short stacking energy: -88.858 Base-Backbone interact. energy: 1.460 local terms energy: -130.512625 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -338.407629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.407629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.407629 (E_RNA) where: Base-Base interactions energy: -179.247 where: short stacking energy: -96.777 Base-Backbone interact. energy: 1.546 local terms energy: -160.706632 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -27.556 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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -854.794645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.794645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.794645 (E_RNA) where: Base-Base interactions energy: -586.613 where: short stacking energy: -243.351 Base-Backbone interact. energy: 0.251 local terms energy: -268.432346 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -75.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -834.568744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.568744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.568744 (E_RNA) where: Base-Base interactions energy: -571.091 where: short stacking energy: -241.033 Base-Backbone interact. energy: -0.346 local terms energy: -263.131678 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -72.092 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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -810.820949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.820949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.820949 (E_RNA) where: Base-Base interactions energy: -567.475 where: short stacking energy: -211.221 Base-Backbone interact. energy: 1.189 local terms energy: -244.535322 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -737.315601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.315601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.315601 (E_RNA) where: Base-Base interactions energy: -516.644 where: short stacking energy: -212.589 Base-Backbone interact. energy: 0.091 local terms energy: -220.762460 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -59.576 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: 324 Temperature: 1.100000 Total energy: -686.141697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.141697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.141697 (E_RNA) where: Base-Base interactions energy: -444.617 where: short stacking energy: -209.537 Base-Backbone interact. energy: -1.218 local terms energy: -240.306775 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -60.890 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: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -639.729541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.729541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.729541 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -192.288 Base-Backbone interact. energy: 0.278 local terms energy: -218.444969 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -31.184 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: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -576.602696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.602696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602696 (E_RNA) where: Base-Base interactions energy: -373.654 where: short stacking energy: -161.638 Base-Backbone interact. energy: -1.656 local terms energy: -201.291792 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -467.061910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.061910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.061910 (E_RNA) where: Base-Base interactions energy: -283.475 where: short stacking energy: -140.074 Base-Backbone interact. energy: 1.087 local terms energy: -184.674126 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -326.435085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.435085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.435085 (E_RNA) where: Base-Base interactions energy: -160.838 where: short stacking energy: -96.614 Base-Backbone interact. energy: 1.358 local terms energy: -166.954226 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -302.484926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.484926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.484926 (E_RNA) where: Base-Base interactions energy: -150.109 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.750 local terms energy: -151.626671 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -835.093956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.093956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.093956 (E_RNA) where: Base-Base interactions energy: -579.389 where: short stacking energy: -242.236 Base-Backbone interact. energy: -2.001 local terms energy: -253.703522 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -73.823 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: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -831.679498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.679498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.679498 (E_RNA) where: Base-Base interactions energy: -588.627 where: short stacking energy: -248.519 Base-Backbone interact. energy: 4.450 local terms energy: -247.502091 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -73.659 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: 325 Temperature: 1.000000 Total energy: -811.098291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.098291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.098291 (E_RNA) where: Base-Base interactions energy: -559.635 where: short stacking energy: -246.209 Base-Backbone interact. energy: -1.127 local terms energy: -250.336842 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -72.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -708.238670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.238670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.238670 (E_RNA) where: Base-Base interactions energy: -478.594 where: short stacking energy: -236.058 Base-Backbone interact. energy: -2.275 local terms energy: -227.369653 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -59.552 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: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -711.674683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.674683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.674683 (E_RNA) where: Base-Base interactions energy: -476.571 where: short stacking energy: -195.852 Base-Backbone interact. energy: -0.451 local terms energy: -234.652549 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -33.174 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: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -683.969020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.969020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.969020 (E_RNA) where: Base-Base interactions energy: -452.838 where: short stacking energy: -197.094 Base-Backbone interact. energy: -0.160 local terms energy: -230.971046 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -61.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -595.104835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.104835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104835 (E_RNA) where: Base-Base interactions energy: -395.871 where: short stacking energy: -179.115 Base-Backbone interact. energy: 2.447 local terms energy: -201.680439 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -47.479 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: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -459.766291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.766291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.766291 (E_RNA) where: Base-Base interactions energy: -279.309 where: short stacking energy: -136.106 Base-Backbone interact. energy: -2.626 local terms energy: -177.831221 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -23.695 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: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -320.095745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.095745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.095745 (E_RNA) where: Base-Base interactions energy: -177.362 where: short stacking energy: -111.029 Base-Backbone interact. energy: -0.640 local terms energy: -142.093228 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -321.211436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.211436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.211436 (E_RNA) where: Base-Base interactions energy: -179.738 where: short stacking energy: -94.927 Base-Backbone interact. energy: -0.537 local terms energy: -140.936505 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -856.122773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.122773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.122773 (E_RNA) where: Base-Base interactions energy: -592.374 where: short stacking energy: -246.576 Base-Backbone interact. energy: -1.022 local terms energy: -262.726876 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -74.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -843.997269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.997269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.997269 (E_RNA) where: Base-Base interactions energy: -593.565 where: short stacking energy: -238.221 Base-Backbone interact. energy: 0.519 local terms energy: -250.951436 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -72.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -809.853672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.853672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.853672 (E_RNA) where: Base-Base interactions energy: -558.076 where: short stacking energy: -233.566 Base-Backbone interact. energy: -0.109 local terms energy: -251.668445 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -68.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -683.600240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.600240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.600240 (E_RNA) where: Base-Base interactions energy: -451.345 where: short stacking energy: -209.313 Base-Backbone interact. energy: 0.010 local terms energy: -232.265267 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -723.201293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.201293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.201293 (E_RNA) where: Base-Base interactions energy: -491.959 where: short stacking energy: -198.842 Base-Backbone interact. energy: -0.933 local terms energy: -230.309197 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -670.542284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.542284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.542284 (E_RNA) where: Base-Base interactions energy: -444.450 where: short stacking energy: -200.584 Base-Backbone interact. energy: -0.434 local terms energy: -225.658760 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -60.203 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: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -558.340608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.340608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.340608 (E_RNA) where: Base-Base interactions energy: -363.711 where: short stacking energy: -167.339 Base-Backbone interact. energy: 1.340 local terms energy: -195.969648 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -468.797268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.797268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.797268 (E_RNA) where: Base-Base interactions energy: -308.562 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.089 local terms energy: -160.146088 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -343.280251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.280251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.280251 (E_RNA) where: Base-Base interactions energy: -196.600 where: short stacking energy: -97.779 Base-Backbone interact. energy: -2.583 local terms energy: -144.097504 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -306.455771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.455771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.455771 (E_RNA) where: Base-Base interactions energy: -157.645 where: short stacking energy: -95.410 Base-Backbone interact. energy: 0.810 local terms energy: -149.621208 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -7.496 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: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -852.676309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.676309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.676309 (E_RNA) where: Base-Base interactions energy: -590.640 where: short stacking energy: -246.091 Base-Backbone interact. energy: -1.778 local terms energy: -260.258133 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -74.958 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: 327 Temperature: 0.950000 Total energy: -811.440272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.440272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.440272 (E_RNA) where: Base-Base interactions energy: -572.962 where: short stacking energy: -244.560 Base-Backbone interact. energy: -0.456 local terms energy: -238.022302 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -68.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -820.081669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.081669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.081669 (E_RNA) where: Base-Base interactions energy: -572.279 where: short stacking energy: -241.215 Base-Backbone interact. energy: -1.503 local terms energy: -246.299307 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -742.077668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.077668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.077668 (E_RNA) where: Base-Base interactions energy: -513.903 where: short stacking energy: -229.035 Base-Backbone interact. energy: -1.813 local terms energy: -226.360945 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -60.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -709.098439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.098439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.098439 (E_RNA) where: Base-Base interactions energy: -485.019 where: short stacking energy: -218.960 Base-Backbone interact. energy: 0.457 local terms energy: -224.537053 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -67.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -643.387695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.387695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.387695 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -192.570 Base-Backbone interact. energy: -0.289 local terms energy: -213.228917 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -564.665299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.665299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.665299 (E_RNA) where: Base-Base interactions energy: -392.105 where: short stacking energy: -157.980 Base-Backbone interact. energy: 1.061 local terms energy: -173.620847 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -389.914807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.914807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.914807 (E_RNA) where: Base-Base interactions energy: -219.713 where: short stacking energy: -132.394 Base-Backbone interact. energy: -1.070 local terms energy: -169.131606 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -422.962650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.962650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.962650 (E_RNA) where: Base-Base interactions energy: -256.674 where: short stacking energy: -122.254 Base-Backbone interact. energy: -0.037 local terms energy: -166.251856 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -299.771005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.771005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.771005 (E_RNA) where: Base-Base interactions energy: -143.845 where: short stacking energy: -86.190 Base-Backbone interact. energy: 4.489 local terms energy: -160.415494 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -10.801 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -855.146786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.146786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.146786 (E_RNA) where: Base-Base interactions energy: -604.529 where: short stacking energy: -258.283 Base-Backbone interact. energy: -1.032 local terms energy: -249.585393 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -73.189 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -808.210198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.210198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.210198 (E_RNA) where: Base-Base interactions energy: -570.800 where: short stacking energy: -244.231 Base-Backbone interact. energy: -0.010 local terms energy: -237.399897 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -71.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -819.299623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.299623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.299623 (E_RNA) where: Base-Base interactions energy: -568.725 where: short stacking energy: -236.889 Base-Backbone interact. energy: -2.324 local terms energy: -248.251254 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -72.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -760.439302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.439302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.439302 (E_RNA) where: Base-Base interactions energy: -524.237 where: short stacking energy: -227.211 Base-Backbone interact. energy: -0.494 local terms energy: -235.708461 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -54.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -682.278171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.278171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.278171 (E_RNA) where: Base-Base interactions energy: -447.374 where: short stacking energy: -212.622 Base-Backbone interact. energy: -0.576 local terms energy: -234.327267 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -32.782 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -690.128814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.128814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.128814 (E_RNA) where: Base-Base interactions energy: -451.688 where: short stacking energy: -219.091 Base-Backbone interact. energy: -0.534 local terms energy: -237.906523 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -62.325 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: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -506.282280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.282280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.282280 (E_RNA) where: Base-Base interactions energy: -315.514 where: short stacking energy: -138.772 Base-Backbone interact. energy: 0.550 local terms energy: -191.319094 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -366.355329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.355329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.355329 (E_RNA) where: Base-Base interactions energy: -217.054 where: short stacking energy: -96.345 Base-Backbone interact. energy: 2.535 local terms energy: -151.835866 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -10.760 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -415.216557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.216557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.216557 (E_RNA) where: Base-Base interactions energy: -253.721 where: short stacking energy: -118.351 Base-Backbone interact. energy: -2.151 local terms energy: -159.344719 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -19.845 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: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -277.732697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.732697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.732697 (E_RNA) where: Base-Base interactions energy: -162.287 where: short stacking energy: -85.288 Base-Backbone interact. energy: -0.116 local terms energy: -115.328887 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -24.246 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: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -848.569231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.569231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.569231 (E_RNA) where: Base-Base interactions energy: -587.267 where: short stacking energy: -246.108 Base-Backbone interact. energy: -0.218 local terms energy: -261.084793 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -76.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -817.616769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.616769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.616769 (E_RNA) where: Base-Base interactions energy: -569.975 where: short stacking energy: -245.954 Base-Backbone interact. energy: -1.193 local terms energy: -246.448593 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -73.097 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: 329 Temperature: 1.000000 Total energy: -807.211379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.211379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.211379 (E_RNA) where: Base-Base interactions energy: -557.147 where: short stacking energy: -232.628 Base-Backbone interact. energy: -1.682 local terms energy: -248.381996 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -754.842274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.842274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.842274 (E_RNA) where: Base-Base interactions energy: -534.050 where: short stacking energy: -220.268 Base-Backbone interact. energy: 0.943 local terms energy: -221.734811 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -716.491073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.491073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.491073 (E_RNA) where: Base-Base interactions energy: -480.638 where: short stacking energy: -230.837 Base-Backbone interact. energy: -0.759 local terms energy: -235.093993 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -66.648 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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -680.580778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.580778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.580778 (E_RNA) where: Base-Base interactions energy: -454.981 where: short stacking energy: -217.428 Base-Backbone interact. energy: 1.231 local terms energy: -226.830821 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -67.483 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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -543.885309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.885309 (E_RNA) where: Base-Base interactions energy: -351.052 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.828 local terms energy: -192.004950 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -440.341596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.341596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.341596 (E_RNA) where: Base-Base interactions energy: -269.507 where: short stacking energy: -142.718 Base-Backbone interact. energy: -0.965 local terms energy: -169.869974 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -352.947328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.947328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.947328 (E_RNA) where: Base-Base interactions energy: -208.636 where: short stacking energy: -100.342 Base-Backbone interact. energy: -1.456 local terms energy: -142.855522 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -276.207854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.207854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.207854 (E_RNA) where: Base-Base interactions energy: -146.536 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.520 local terms energy: -129.152567 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: 1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -843.790178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.790178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.790178 (E_RNA) where: Base-Base interactions energy: -577.597 where: short stacking energy: -240.303 Base-Backbone interact. energy: -0.496 local terms energy: -265.696646 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -77.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -856.655794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.655794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.655794 (E_RNA) where: Base-Base interactions energy: -590.161 where: short stacking energy: -253.113 Base-Backbone interact. energy: -0.808 local terms energy: -265.686578 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -76.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -794.788041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.788041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.788041 (E_RNA) where: Base-Base interactions energy: -549.215 where: short stacking energy: -223.570 Base-Backbone interact. energy: 1.077 local terms energy: -246.649911 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -66.922 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -769.211620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.211620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.211620 (E_RNA) where: Base-Base interactions energy: -536.607 where: short stacking energy: -224.231 Base-Backbone interact. energy: -0.679 local terms energy: -231.925977 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -66.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -707.931759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.931759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.931759 (E_RNA) where: Base-Base interactions energy: -484.665 where: short stacking energy: -232.160 Base-Backbone interact. energy: -0.175 local terms energy: -223.091946 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -66.992 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: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -667.049468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.049468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.049468 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -211.816 Base-Backbone interact. energy: -0.616 local terms energy: -230.658260 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -565.219904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.219904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.219904 (E_RNA) where: Base-Base interactions energy: -376.621 where: short stacking energy: -179.810 Base-Backbone interact. energy: -1.080 local terms energy: -187.519151 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -421.952343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.952343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.952343 (E_RNA) where: Base-Base interactions energy: -237.591 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.992 local terms energy: -183.369031 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -356.227773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.227773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.227773 (E_RNA) where: Base-Base interactions energy: -213.467 where: short stacking energy: -103.390 Base-Backbone interact. energy: 0.336 local terms energy: -143.096561 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -15.894 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: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -205.737361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.737361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.737361 (E_RNA) where: Base-Base interactions energy: -82.080 where: short stacking energy: -48.129 Base-Backbone interact. energy: -0.334 local terms energy: -123.322966 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: 12.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -868.041604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.041604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.041604 (E_RNA) where: Base-Base interactions energy: -605.313 where: short stacking energy: -236.567 Base-Backbone interact. energy: -0.844 local terms energy: -261.885252 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -73.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -840.404292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.404292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.404292 (E_RNA) where: Base-Base interactions energy: -574.729 where: short stacking energy: -237.424 Base-Backbone interact. energy: -0.525 local terms energy: -265.149821 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -78.101 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: 331 Temperature: 1.000000 Total energy: -796.595164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.595164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.595164 (E_RNA) where: Base-Base interactions energy: -548.389 where: short stacking energy: -212.277 Base-Backbone interact. energy: 0.535 local terms energy: -248.741200 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -62.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -756.168383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.168383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.168383 (E_RNA) where: Base-Base interactions energy: -515.799 where: short stacking energy: -214.214 Base-Backbone interact. energy: -0.269 local terms energy: -240.100384 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -66.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -683.814258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.814258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.814258 (E_RNA) where: Base-Base interactions energy: -443.736 where: short stacking energy: -197.799 Base-Backbone interact. energy: -0.721 local terms energy: -239.357093 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -679.268067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.268067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.268067 (E_RNA) where: Base-Base interactions energy: -454.491 where: short stacking energy: -198.097 Base-Backbone interact. energy: -1.452 local terms energy: -223.325486 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -55.275 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: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -553.408198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.408198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.408198 (E_RNA) where: Base-Base interactions energy: -354.591 where: short stacking energy: -179.206 Base-Backbone interact. energy: -0.961 local terms energy: -197.856142 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -401.165441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.165441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.165441 (E_RNA) where: Base-Base interactions energy: -233.200 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.549 local terms energy: -167.416708 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -434.500618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.500618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.500618 (E_RNA) where: Base-Base interactions energy: -275.865 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.696 local terms energy: -157.939693 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -195.552186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.552186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.552186 (E_RNA) where: Base-Base interactions energy: -63.530 where: short stacking energy: -52.043 Base-Backbone interact. energy: 0.344 local terms energy: -132.365925 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: 8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -844.908985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.908985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.908985 (E_RNA) where: Base-Base interactions energy: -580.045 where: short stacking energy: -252.747 Base-Backbone interact. energy: -1.209 local terms energy: -263.654377 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -74.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -842.137323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.137323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.137323 (E_RNA) where: Base-Base interactions energy: -603.115 where: short stacking energy: -236.016 Base-Backbone interact. energy: -1.192 local terms energy: -237.830087 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -66.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -783.915033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.915033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.915033 (E_RNA) where: Base-Base interactions energy: -542.475 where: short stacking energy: -237.740 Base-Backbone interact. energy: -0.265 local terms energy: -241.175363 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -67.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -794.115163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.115163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.115163 (E_RNA) where: Base-Base interactions energy: -559.651 where: short stacking energy: -236.146 Base-Backbone interact. energy: -0.964 local terms energy: -233.500235 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -66.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -701.254631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.254631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.254631 (E_RNA) where: Base-Base interactions energy: -472.967 where: short stacking energy: -212.771 Base-Backbone interact. energy: -3.313 local terms energy: -224.975326 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -60.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -714.636286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.636286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.636286 (E_RNA) where: Base-Base interactions energy: -457.269 where: short stacking energy: -220.106 Base-Backbone interact. energy: -0.116 local terms energy: -257.251443 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -73.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -584.979213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.979213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.979213 (E_RNA) where: Base-Base interactions energy: -389.669 where: short stacking energy: -187.645 Base-Backbone interact. energy: 0.845 local terms energy: -196.155569 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -363.607470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.607470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.607470 (E_RNA) where: Base-Base interactions energy: -211.282 where: short stacking energy: -118.056 Base-Backbone interact. energy: 4.116 local terms energy: -156.441553 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -17.948 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: 332 Temperature: 1.300000 Total energy: -418.747835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.747835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.747835 (E_RNA) where: Base-Base interactions energy: -233.671 where: short stacking energy: -136.443 Base-Backbone interact. energy: -0.477 local terms energy: -184.599296 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -236.043344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.043344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.043344 (E_RNA) where: Base-Base interactions energy: -86.227 where: short stacking energy: -81.951 Base-Backbone interact. energy: 0.282 local terms energy: -150.098632 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -840.299873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.299873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.299873 (E_RNA) where: Base-Base interactions energy: -586.910 where: short stacking energy: -240.774 Base-Backbone interact. energy: -1.637 local terms energy: -251.753302 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -71.767 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -818.406962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.406962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.406962 (E_RNA) where: Base-Base interactions energy: -559.963 where: short stacking energy: -245.633 Base-Backbone interact. energy: -1.374 local terms energy: -257.070027 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -75.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -776.695184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.695184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.695184 (E_RNA) where: Base-Base interactions energy: -537.212 where: short stacking energy: -233.442 Base-Backbone interact. energy: -1.710 local terms energy: -237.773056 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -59.381 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -788.719546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.719546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.719546 (E_RNA) where: Base-Base interactions energy: -556.441 where: short stacking energy: -223.560 Base-Backbone interact. energy: -0.888 local terms energy: -231.390700 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -68.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -710.217547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.217547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.217547 (E_RNA) where: Base-Base interactions energy: -462.469 where: short stacking energy: -222.621 Base-Backbone interact. energy: -0.301 local terms energy: -247.448389 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -68.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -710.944104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.944104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.944104 (E_RNA) where: Base-Base interactions energy: -469.186 where: short stacking energy: -218.904 Base-Backbone interact. energy: -0.920 local terms energy: -240.838565 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -65.586 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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -552.107507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.107507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107507 (E_RNA) where: Base-Base interactions energy: -350.118 where: short stacking energy: -152.045 Base-Backbone interact. energy: -2.866 local terms energy: -199.123962 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -38.951 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: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -426.652330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.652330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.652330 (E_RNA) where: Base-Base interactions energy: -267.843 where: short stacking energy: -122.462 Base-Backbone interact. energy: -0.787 local terms energy: -158.022899 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -20.936 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -371.915448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.915448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.915448 (E_RNA) where: Base-Base interactions energy: -203.204 where: short stacking energy: -99.140 Base-Backbone interact. energy: -0.246 local terms energy: -168.465522 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -19.593 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: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -214.962885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.962885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.962885 (E_RNA) where: Base-Base interactions energy: -67.564 where: short stacking energy: -53.156 Base-Backbone interact. energy: -1.752 local terms energy: -145.646980 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -32.763 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: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -847.818732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.818732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.818732 (E_RNA) where: Base-Base interactions energy: -583.955 where: short stacking energy: -243.572 Base-Backbone interact. energy: -1.686 local terms energy: -262.178534 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -841.194418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.194418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.194418 (E_RNA) where: Base-Base interactions energy: -583.193 where: short stacking energy: -240.581 Base-Backbone interact. energy: -2.343 local terms energy: -255.658903 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -71.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -800.617261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.617261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.617261 (E_RNA) where: Base-Base interactions energy: -561.832 where: short stacking energy: -234.502 Base-Backbone interact. energy: -0.539 local terms energy: -238.246360 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -67.718 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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -753.825907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.825907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.825907 (E_RNA) where: Base-Base interactions energy: -527.685 where: short stacking energy: -202.393 Base-Backbone interact. energy: -1.774 local terms energy: -224.367607 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -53.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -723.845301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.845301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.845301 (E_RNA) where: Base-Base interactions energy: -485.161 where: short stacking energy: -225.651 Base-Backbone interact. energy: -0.195 local terms energy: -238.489221 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -66.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -667.802648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.802648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.802648 (E_RNA) where: Base-Base interactions energy: -451.213 where: short stacking energy: -203.774 Base-Backbone interact. energy: -0.766 local terms energy: -215.824559 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -551.368410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.368410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368410 (E_RNA) where: Base-Base interactions energy: -360.602 where: short stacking energy: -158.318 Base-Backbone interact. energy: 0.103 local terms energy: -190.869883 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -442.070730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.070730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.070730 (E_RNA) where: Base-Base interactions energy: -274.346 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.305 local terms energy: -167.419251 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -357.328991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.328991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.328991 (E_RNA) where: Base-Base interactions energy: -204.659 where: short stacking energy: -114.185 Base-Backbone interact. energy: -2.681 local terms energy: -149.988938 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -214.850348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.850348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.850348 (E_RNA) where: Base-Base interactions energy: -88.180 where: short stacking energy: -70.931 Base-Backbone interact. energy: -2.152 local terms energy: -124.518112 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -837.625714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.625714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.625714 (E_RNA) where: Base-Base interactions energy: -580.709 where: short stacking energy: -240.221 Base-Backbone interact. energy: -0.868 local terms energy: -256.048675 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -71.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -813.882757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.882757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.882757 (E_RNA) where: Base-Base interactions energy: -557.431 where: short stacking energy: -219.910 Base-Backbone interact. energy: -0.419 local terms energy: -256.032555 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -69.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -798.328703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.328703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.328703 (E_RNA) where: Base-Base interactions energy: -553.602 where: short stacking energy: -213.854 Base-Backbone interact. energy: 0.405 local terms energy: -245.131421 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -65.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -782.531731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.531731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.531731 (E_RNA) where: Base-Base interactions energy: -540.619 where: short stacking energy: -221.249 Base-Backbone interact. energy: -1.591 local terms energy: -240.321728 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -693.192381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.192381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.192381 (E_RNA) where: Base-Base interactions energy: -485.102 where: short stacking energy: -215.403 Base-Backbone interact. energy: -0.999 local terms energy: -207.091605 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -651.886000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.886000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.886000 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -188.228 Base-Backbone interact. energy: 0.210 local terms energy: -220.022739 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -542.232688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.232688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.232688 (E_RNA) where: Base-Base interactions energy: -349.128 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.097 local terms energy: -193.008147 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -409.943184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.943184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.943184 (E_RNA) where: Base-Base interactions energy: -239.572 where: short stacking energy: -135.181 Base-Backbone interact. energy: 2.907 local terms energy: -173.277448 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -400.315554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.315554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.315554 (E_RNA) where: Base-Base interactions energy: -226.447 where: short stacking energy: -129.167 Base-Backbone interact. energy: -1.666 local terms energy: -172.201947 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -25.978 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -211.864457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.864457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.864457 (E_RNA) where: Base-Base interactions energy: -61.397 where: short stacking energy: -49.831 Base-Backbone interact. energy: -0.134 local terms energy: -150.333426 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -24.475 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: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -848.063340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.063340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.063340 (E_RNA) where: Base-Base interactions energy: -576.030 where: short stacking energy: -240.397 Base-Backbone interact. energy: -2.048 local terms energy: -269.985589 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -73.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -829.968447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.968447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.968447 (E_RNA) where: Base-Base interactions energy: -574.484 where: short stacking energy: -235.127 Base-Backbone interact. energy: -0.815 local terms energy: -254.669887 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -73.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -817.851662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.851662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.851662 (E_RNA) where: Base-Base interactions energy: -570.116 where: short stacking energy: -227.624 Base-Backbone interact. energy: -0.711 local terms energy: -247.025355 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -72.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -743.189980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.189980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.189980 (E_RNA) where: Base-Base interactions energy: -510.443 where: short stacking energy: -214.795 Base-Backbone interact. energy: -2.071 local terms energy: -230.676355 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -57.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -713.029697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.029697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.029697 (E_RNA) where: Base-Base interactions energy: -483.236 where: short stacking energy: -218.127 Base-Backbone interact. energy: -0.333 local terms energy: -229.460528 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -61.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -646.506397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.506397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.506397 (E_RNA) where: Base-Base interactions energy: -433.806 where: short stacking energy: -197.640 Base-Backbone interact. energy: -0.018 local terms energy: -212.682872 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -469.528761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.528761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.528761 (E_RNA) where: Base-Base interactions energy: -273.496 where: short stacking energy: -143.162 Base-Backbone interact. energy: -1.417 local terms energy: -194.616010 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -29.037 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -439.775406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.775406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.775406 (E_RNA) where: Base-Base interactions energy: -262.431 where: short stacking energy: -125.444 Base-Backbone interact. energy: -0.281 local terms energy: -177.063603 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -387.935877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.935877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.935877 (E_RNA) where: Base-Base interactions energy: -228.968 where: short stacking energy: -106.017 Base-Backbone interact. energy: -1.398 local terms energy: -157.569892 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -209.890537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.890537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.890537 (E_RNA) where: Base-Base interactions energy: -88.982 where: short stacking energy: -62.044 Base-Backbone interact. energy: 1.039 local terms energy: -121.947589 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -836.516439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.516439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.516439 (E_RNA) where: Base-Base interactions energy: -567.088 where: short stacking energy: -231.876 Base-Backbone interact. energy: -1.524 local terms energy: -267.904223 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -70.128 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: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -841.781285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.781285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.781285 (E_RNA) where: Base-Base interactions energy: -581.495 where: short stacking energy: -234.428 Base-Backbone interact. energy: 0.093 local terms energy: -260.378786 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -76.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -794.947939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.947939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.947939 (E_RNA) where: Base-Base interactions energy: -547.863 where: short stacking energy: -231.663 Base-Backbone interact. energy: -0.361 local terms energy: -246.724010 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -736.654327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.654327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.654327 (E_RNA) where: Base-Base interactions energy: -515.434 where: short stacking energy: -216.206 Base-Backbone interact. energy: -1.100 local terms energy: -220.120274 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -62.866 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: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -716.691840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.691840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.691840 (E_RNA) where: Base-Base interactions energy: -473.557 where: short stacking energy: -224.207 Base-Backbone interact. energy: -0.611 local terms energy: -242.524458 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -652.867131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.867131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.867131 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -199.819 Base-Backbone interact. energy: -0.416 local terms energy: -225.303500 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -58.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -467.645222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.645222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.645222 (E_RNA) where: Base-Base interactions energy: -310.581 where: short stacking energy: -147.095 Base-Backbone interact. energy: 1.516 local terms energy: -158.580670 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -496.733532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.733532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.733532 (E_RNA) where: Base-Base interactions energy: -312.512 where: short stacking energy: -144.306 Base-Backbone interact. energy: -1.541 local terms energy: -182.680220 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -394.465939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.465939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.465939 (E_RNA) where: Base-Base interactions energy: -230.361 where: short stacking energy: -94.240 Base-Backbone interact. energy: 0.970 local terms energy: -165.075727 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -217.875120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.875120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.875120 (E_RNA) where: Base-Base interactions energy: -67.600 where: short stacking energy: -58.883 Base-Backbone interact. energy: 0.645 local terms energy: -150.919795 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -853.381280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.381280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.381280 (E_RNA) where: Base-Base interactions energy: -602.978 where: short stacking energy: -246.407 Base-Backbone interact. energy: -1.156 local terms energy: -249.247325 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -68.108 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: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -823.801228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.801228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.801228 (E_RNA) where: Base-Base interactions energy: -577.952 where: short stacking energy: -243.423 Base-Backbone interact. energy: -1.336 local terms energy: -244.513252 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -75.340 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: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -789.501016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.501016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.501016 (E_RNA) where: Base-Base interactions energy: -538.213 where: short stacking energy: -236.582 Base-Backbone interact. energy: -0.429 local terms energy: -250.859701 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -71.782 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -738.807346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.807346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.807346 (E_RNA) where: Base-Base interactions energy: -504.185 where: short stacking energy: -210.418 Base-Backbone interact. energy: -0.007 local terms energy: -234.614704 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -56.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -723.718684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.718684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.718684 (E_RNA) where: Base-Base interactions energy: -464.924 where: short stacking energy: -239.901 Base-Backbone interact. energy: -0.117 local terms energy: -258.677396 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -70.903 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: 338 Temperature: 1.150000 Total energy: -659.332256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.332256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.332256 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -195.842 Base-Backbone interact. energy: 0.046 local terms energy: -225.236133 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -61.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -498.644026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.644026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.644026 (E_RNA) where: Base-Base interactions energy: -310.550 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.367 local terms energy: -187.726631 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -469.781650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.781650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.781650 (E_RNA) where: Base-Base interactions energy: -289.347 where: short stacking energy: -142.060 Base-Backbone interact. energy: 0.445 local terms energy: -180.879486 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -373.998842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.998842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.998842 (E_RNA) where: Base-Base interactions energy: -223.347 where: short stacking energy: -94.203 Base-Backbone interact. energy: 0.237 local terms energy: -150.889487 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -214.276268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.276268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.276268 (E_RNA) where: Base-Base interactions energy: -88.471 where: short stacking energy: -54.795 Base-Backbone interact. energy: -2.100 local terms energy: -123.705324 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: 10.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -858.367314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.367314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.367314 (E_RNA) where: Base-Base interactions energy: -597.230 where: short stacking energy: -247.543 Base-Backbone interact. energy: -0.473 local terms energy: -260.663677 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -76.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -821.807726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.807726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.807726 (E_RNA) where: Base-Base interactions energy: -566.310 where: short stacking energy: -235.162 Base-Backbone interact. energy: -1.040 local terms energy: -254.456826 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -75.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -799.360289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.360289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.360289 (E_RNA) where: Base-Base interactions energy: -554.673 where: short stacking energy: -235.663 Base-Backbone interact. energy: -1.756 local terms energy: -242.931145 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -719.874827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.874827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.874827 (E_RNA) where: Base-Base interactions energy: -488.388 where: short stacking energy: -213.919 Base-Backbone interact. energy: 2.206 local terms energy: -233.692381 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -66.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -694.330650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.330650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.330650 (E_RNA) where: Base-Base interactions energy: -466.832 where: short stacking energy: -203.171 Base-Backbone interact. energy: -1.224 local terms energy: -226.274916 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -655.687505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.687505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.687505 (E_RNA) where: Base-Base interactions energy: -445.591 where: short stacking energy: -191.911 Base-Backbone interact. energy: -0.371 local terms energy: -209.725609 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -57.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -563.890366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.890366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.890366 (E_RNA) where: Base-Base interactions energy: -358.782 where: short stacking energy: -154.269 Base-Backbone interact. energy: 0.555 local terms energy: -205.663015 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -477.684801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.684801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.684801 (E_RNA) where: Base-Base interactions energy: -308.377 where: short stacking energy: -156.604 Base-Backbone interact. energy: 2.568 local terms energy: -171.875350 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -388.681578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.681578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.681578 (E_RNA) where: Base-Base interactions energy: -230.678 where: short stacking energy: -106.984 Base-Backbone interact. energy: 0.387 local terms energy: -158.390527 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -224.253372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.253372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.253372 (E_RNA) where: Base-Base interactions energy: -89.858 where: short stacking energy: -74.550 Base-Backbone interact. energy: -1.815 local terms energy: -132.580712 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -2.270 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: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -856.886681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.886681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.886681 (E_RNA) where: Base-Base interactions energy: -599.822 where: short stacking energy: -246.837 Base-Backbone interact. energy: -1.162 local terms energy: -255.902806 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -78.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -830.504067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.504067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.504067 (E_RNA) where: Base-Base interactions energy: -578.145 where: short stacking energy: -245.749 Base-Backbone interact. energy: 1.413 local terms energy: -253.771940 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -74.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -800.441956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.441956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.441956 (E_RNA) where: Base-Base interactions energy: -553.490 where: short stacking energy: -246.962 Base-Backbone interact. energy: -0.070 local terms energy: -246.882185 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -71.595 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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -720.451795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.451795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.451795 (E_RNA) where: Base-Base interactions energy: -481.894 where: short stacking energy: -228.463 Base-Backbone interact. energy: -0.509 local terms energy: -238.049142 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -66.629 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -690.499227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.499227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.499227 (E_RNA) where: Base-Base interactions energy: -472.957 where: short stacking energy: -212.356 Base-Backbone interact. energy: -1.079 local terms energy: -216.463607 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -55.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -636.657084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.657084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.657084 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -206.549 Base-Backbone interact. energy: -0.659 local terms energy: -208.982118 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -549.555143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.555143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.555143 (E_RNA) where: Base-Base interactions energy: -358.982 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.377 local terms energy: -190.195617 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -487.629371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.629371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.629371 (E_RNA) where: Base-Base interactions energy: -302.733 where: short stacking energy: -143.977 Base-Backbone interact. energy: -1.533 local terms energy: -183.362658 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -401.957518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.957518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.957518 (E_RNA) where: Base-Base interactions energy: -242.283 where: short stacking energy: -115.572 Base-Backbone interact. energy: -0.838 local terms energy: -158.836396 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -28.276 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: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -200.966466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.966466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.966466 (E_RNA) where: Base-Base interactions energy: -62.424 where: short stacking energy: -59.439 Base-Backbone interact. energy: 2.148 local terms energy: -140.690438 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -877.298783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.298783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.298783 (E_RNA) where: Base-Base interactions energy: -607.618 where: short stacking energy: -260.809 Base-Backbone interact. energy: -0.625 local terms energy: -269.055620 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -75.154 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: 341 Temperature: 0.950000 Total energy: -840.244316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.244316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.244316 (E_RNA) where: Base-Base interactions energy: -581.942 where: short stacking energy: -248.418 Base-Backbone interact. energy: -2.750 local terms energy: -255.551804 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -78.882 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: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -823.285806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.285806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.285806 (E_RNA) where: Base-Base interactions energy: -560.215 where: short stacking energy: -246.224 Base-Backbone interact. energy: -0.817 local terms energy: -262.253694 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -79.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -712.585829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.585829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.585829 (E_RNA) where: Base-Base interactions energy: -472.790 where: short stacking energy: -216.980 Base-Backbone interact. energy: 0.323 local terms energy: -240.119481 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -714.700149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.700149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.700149 (E_RNA) where: Base-Base interactions energy: -488.494 where: short stacking energy: -236.268 Base-Backbone interact. energy: 0.807 local terms energy: -227.012889 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -73.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -664.387125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.387125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.387125 (E_RNA) where: Base-Base interactions energy: -445.359 where: short stacking energy: -198.274 Base-Backbone interact. energy: 1.264 local terms energy: -220.292213 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -562.919618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.919618 (E_RNA) where: Base-Base interactions energy: -362.786 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.821 local terms energy: -199.312879 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -40.869 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: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -497.962293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.962293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.962293 (E_RNA) where: Base-Base interactions energy: -311.052 where: short stacking energy: -135.200 Base-Backbone interact. energy: -0.327 local terms energy: -186.582653 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -402.077537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.077537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.077537 (E_RNA) where: Base-Base interactions energy: -231.478 where: short stacking energy: -121.807 Base-Backbone interact. energy: 0.844 local terms energy: -171.443713 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -228.967892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.967892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.967892 (E_RNA) where: Base-Base interactions energy: -89.300 where: short stacking energy: -80.654 Base-Backbone interact. energy: -1.083 local terms energy: -138.585147 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: 3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -864.243658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.243658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.243658 (E_RNA) where: Base-Base interactions energy: -602.003 where: short stacking energy: -255.789 Base-Backbone interact. energy: -1.282 local terms energy: -260.957976 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -74.481 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: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -835.188398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.188398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.188398 (E_RNA) where: Base-Base interactions energy: -568.385 where: short stacking energy: -244.611 Base-Backbone interact. energy: -1.115 local terms energy: -265.688447 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -71.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -818.417341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.417341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.417341 (E_RNA) where: Base-Base interactions energy: -581.019 where: short stacking energy: -257.615 Base-Backbone interact. energy: -0.281 local terms energy: -237.118042 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -75.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -742.263080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.263080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.263080 (E_RNA) where: Base-Base interactions energy: -512.416 where: short stacking energy: -233.611 Base-Backbone interact. energy: 1.360 local terms energy: -231.206826 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -62.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -680.604736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.604736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.604736 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -194.673 Base-Backbone interact. energy: -1.293 local terms energy: -241.176491 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -675.368302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.368302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.368302 (E_RNA) where: Base-Base interactions energy: -455.438 where: short stacking energy: -198.813 Base-Backbone interact. energy: -0.596 local terms energy: -219.333695 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -569.211909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.211909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.211909 (E_RNA) where: Base-Base interactions energy: -376.843 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.422 local terms energy: -191.946591 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -38.187 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: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -445.773850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.773850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.773850 (E_RNA) where: Base-Base interactions energy: -274.696 where: short stacking energy: -144.910 Base-Backbone interact. energy: -0.099 local terms energy: -170.979649 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -368.878175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.878175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.878175 (E_RNA) where: Base-Base interactions energy: -223.415 where: short stacking energy: -102.915 Base-Backbone interact. energy: -1.173 local terms energy: -144.289973 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -221.004137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.004137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.004137 (E_RNA) where: Base-Base interactions energy: -85.859 where: short stacking energy: -82.119 Base-Backbone interact. energy: -1.793 local terms energy: -133.352031 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -862.105124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.105124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.105124 (E_RNA) where: Base-Base interactions energy: -589.041 where: short stacking energy: -248.882 Base-Backbone interact. energy: -1.651 local terms energy: -271.413558 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -79.545 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: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -816.457194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.457194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.457194 (E_RNA) where: Base-Base interactions energy: -563.612 where: short stacking energy: -245.824 Base-Backbone interact. energy: -0.353 local terms energy: -252.491575 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -76.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -827.183264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.183264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.183264 (E_RNA) where: Base-Base interactions energy: -552.570 where: short stacking energy: -228.451 Base-Backbone interact. energy: -0.892 local terms energy: -273.721436 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -71.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -704.960112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.960112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.960112 (E_RNA) where: Base-Base interactions energy: -465.617 where: short stacking energy: -207.855 Base-Backbone interact. energy: -0.345 local terms energy: -238.998752 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -62.993 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -760.435242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.435242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.435242 (E_RNA) where: Base-Base interactions energy: -514.170 where: short stacking energy: -203.542 Base-Backbone interact. energy: 0.034 local terms energy: -246.300067 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -66.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -654.838776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.838776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.838776 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -194.207 Base-Backbone interact. energy: 0.200 local terms energy: -231.983013 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -55.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -577.665234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665234 (E_RNA) where: Base-Base interactions energy: -399.210 where: short stacking energy: -178.664 Base-Backbone interact. energy: 0.829 local terms energy: -179.284470 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -446.435272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.435272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.435272 (E_RNA) where: Base-Base interactions energy: -265.488 where: short stacking energy: -131.527 Base-Backbone interact. energy: -2.265 local terms energy: -178.682486 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -357.649257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.649257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.649257 (E_RNA) where: Base-Base interactions energy: -205.329 where: short stacking energy: -110.367 Base-Backbone interact. energy: -1.033 local terms energy: -151.286637 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -221.625943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.625943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.625943 (E_RNA) where: Base-Base interactions energy: -96.621 where: short stacking energy: -84.284 Base-Backbone interact. energy: 1.564 local terms energy: -126.569360 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: 7.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -851.456403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.456403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.456403 (E_RNA) where: Base-Base interactions energy: -593.877 where: short stacking energy: -246.351 Base-Backbone interact. energy: -0.642 local terms energy: -256.937780 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -35.255 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: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -831.094429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.094429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.094429 (E_RNA) where: Base-Base interactions energy: -567.825 where: short stacking energy: -250.598 Base-Backbone interact. energy: -0.172 local terms energy: -263.096869 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -82.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -809.021688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.021688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.021688 (E_RNA) where: Base-Base interactions energy: -573.553 where: short stacking energy: -253.456 Base-Backbone interact. energy: -1.289 local terms energy: -234.180034 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -67.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -740.796730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.796730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.796730 (E_RNA) where: Base-Base interactions energy: -507.565 where: short stacking energy: -227.694 Base-Backbone interact. energy: 0.851 local terms energy: -234.082546 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -63.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -776.772266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.772266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.772266 (E_RNA) where: Base-Base interactions energy: -531.341 where: short stacking energy: -221.532 Base-Backbone interact. energy: 0.717 local terms energy: -246.148581 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -64.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -633.794162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.794162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.794162 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -189.746 Base-Backbone interact. energy: -2.015 local terms energy: -219.787159 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -54.771 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -587.392534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.392534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.392534 (E_RNA) where: Base-Base interactions energy: -390.759 where: short stacking energy: -171.858 Base-Backbone interact. energy: 1.701 local terms energy: -198.334511 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -500.273390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.273390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.273390 (E_RNA) where: Base-Base interactions energy: -311.126 where: short stacking energy: -147.219 Base-Backbone interact. energy: -2.182 local terms energy: -186.965456 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -348.407686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.407686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.407686 (E_RNA) where: Base-Base interactions energy: -198.912 where: short stacking energy: -92.410 Base-Backbone interact. energy: -0.950 local terms energy: -148.545438 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -8.245 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: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -208.334646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.334646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.334646 (E_RNA) where: Base-Base interactions energy: -64.416 where: short stacking energy: -52.033 Base-Backbone interact. energy: -2.329 local terms energy: -141.589812 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: 6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -855.590848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.590848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.590848 (E_RNA) where: Base-Base interactions energy: -599.427 where: short stacking energy: -259.202 Base-Backbone interact. energy: -1.390 local terms energy: -254.773432 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -27.979 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: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -807.942680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.942680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.942680 (E_RNA) where: Base-Base interactions energy: -552.686 where: short stacking energy: -236.310 Base-Backbone interact. energy: -0.510 local terms energy: -254.746689 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -41.438 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: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -803.993859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.993859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.993859 (E_RNA) where: Base-Base interactions energy: -551.711 where: short stacking energy: -251.487 Base-Backbone interact. energy: 2.086 local terms energy: -254.369048 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -73.063 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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -764.328678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.328678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.328678 (E_RNA) where: Base-Base interactions energy: -536.118 where: short stacking energy: -212.583 Base-Backbone interact. energy: -1.656 local terms energy: -226.554122 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -734.903820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.903820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.903820 (E_RNA) where: Base-Base interactions energy: -493.551 where: short stacking energy: -219.087 Base-Backbone interact. energy: -1.255 local terms energy: -240.097011 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -68.414 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: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -638.855258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.855258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.855258 (E_RNA) where: Base-Base interactions energy: -412.635 where: short stacking energy: -198.418 Base-Backbone interact. energy: -0.364 local terms energy: -225.855902 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -60.328 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: 345 Temperature: 1.200000 Total energy: -607.783236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.783236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.783236 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -182.513 Base-Backbone interact. energy: -1.115 local terms energy: -198.889916 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -475.010983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.010983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.010983 (E_RNA) where: Base-Base interactions energy: -298.926 where: short stacking energy: -149.809 Base-Backbone interact. energy: -0.483 local terms energy: -175.601726 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -357.882210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.882210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.882210 (E_RNA) where: Base-Base interactions energy: -216.406 where: short stacking energy: -114.052 Base-Backbone interact. energy: 2.733 local terms energy: -144.208760 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -207.659979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.659979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.659979 (E_RNA) where: Base-Base interactions energy: -83.504 where: short stacking energy: -66.218 Base-Backbone interact. energy: 0.090 local terms energy: -124.245634 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: 3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -861.329249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.329249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.329249 (E_RNA) where: Base-Base interactions energy: -619.565 where: short stacking energy: -250.960 Base-Backbone interact. energy: -0.688 local terms energy: -241.075593 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -73.075 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -816.797227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.797227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.797227 (E_RNA) where: Base-Base interactions energy: -567.617 where: short stacking energy: -232.927 Base-Backbone interact. energy: -0.766 local terms energy: -248.414667 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -798.703087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.703087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.703087 (E_RNA) where: Base-Base interactions energy: -554.995 where: short stacking energy: -250.330 Base-Backbone interact. energy: -1.407 local terms energy: -242.300572 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -71.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -764.117562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.117562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.117562 (E_RNA) where: Base-Base interactions energy: -533.128 where: short stacking energy: -212.163 Base-Backbone interact. energy: -1.640 local terms energy: -229.349773 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -717.177095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.177095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.177095 (E_RNA) where: Base-Base interactions energy: -492.494 where: short stacking energy: -227.399 Base-Backbone interact. energy: -0.097 local terms energy: -224.586319 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -70.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -584.967566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.967566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.967566 (E_RNA) where: Base-Base interactions energy: -392.250 where: short stacking energy: -178.275 Base-Backbone interact. energy: -0.402 local terms energy: -192.315581 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -516.108857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.108857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.108857 (E_RNA) where: Base-Base interactions energy: -314.388 where: short stacking energy: -156.871 Base-Backbone interact. energy: 0.193 local terms energy: -201.912914 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -573.059933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.059933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.059933 (E_RNA) where: Base-Base interactions energy: -384.198 where: short stacking energy: -165.722 Base-Backbone interact. energy: -1.839 local terms energy: -187.022582 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -38.610 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: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -333.424130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.424130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.424130 (E_RNA) where: Base-Base interactions energy: -183.140 where: short stacking energy: -99.117 Base-Backbone interact. energy: -0.843 local terms energy: -149.440813 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -203.247694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.247694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.247694 (E_RNA) where: Base-Base interactions energy: -75.457 where: short stacking energy: -53.804 Base-Backbone interact. energy: -0.326 local terms energy: -127.465316 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: 5.716 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: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -853.833790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.833790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.833790 (E_RNA) where: Base-Base interactions energy: -583.060 where: short stacking energy: -240.553 Base-Backbone interact. energy: -0.539 local terms energy: -270.234618 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -72.329 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -802.579076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.579076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.579076 (E_RNA) where: Base-Base interactions energy: -563.427 where: short stacking energy: -237.872 Base-Backbone interact. energy: 0.259 local terms energy: -239.410454 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -67.314 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: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -791.163354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.163354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.163354 (E_RNA) where: Base-Base interactions energy: -543.493 where: short stacking energy: -239.688 Base-Backbone interact. energy: -0.708 local terms energy: -246.962506 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -76.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -743.492409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.492409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.492409 (E_RNA) where: Base-Base interactions energy: -506.932 where: short stacking energy: -212.517 Base-Backbone interact. energy: -1.087 local terms energy: -235.472938 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -720.300221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.300221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.300221 (E_RNA) where: Base-Base interactions energy: -487.893 where: short stacking energy: -224.819 Base-Backbone interact. energy: -0.112 local terms energy: -232.295430 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -614.807183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.807183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.807183 (E_RNA) where: Base-Base interactions energy: -397.450 where: short stacking energy: -181.467 Base-Backbone interact. energy: -0.709 local terms energy: -216.648332 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -49.789 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: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -514.302354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.302354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.302354 (E_RNA) where: Base-Base interactions energy: -323.823 where: short stacking energy: -143.700 Base-Backbone interact. energy: -0.051 local terms energy: -190.428625 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -591.402339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.402339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.402339 (E_RNA) where: Base-Base interactions energy: -394.852 where: short stacking energy: -183.493 Base-Backbone interact. energy: 0.342 local terms energy: -196.892058 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -327.565059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.565059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.565059 (E_RNA) where: Base-Base interactions energy: -182.311 where: short stacking energy: -101.921 Base-Backbone interact. energy: -0.384 local terms energy: -144.869072 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -206.893217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.893217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.893217 (E_RNA) where: Base-Base interactions energy: -74.742 where: short stacking energy: -72.183 Base-Backbone interact. energy: 1.927 local terms energy: -134.078408 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: 2.465 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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -820.802945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.802945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.802945 (E_RNA) where: Base-Base interactions energy: -580.404 where: short stacking energy: -234.626 Base-Backbone interact. energy: -0.757 local terms energy: -239.642495 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -65.961 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: 348 Temperature: 0.950000 Total energy: -824.805692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.805692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.805692 (E_RNA) where: Base-Base interactions energy: -579.826 where: short stacking energy: -244.937 Base-Backbone interact. energy: -0.950 local terms energy: -244.030182 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -68.634 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: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -796.662987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.662987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.662987 (E_RNA) where: Base-Base interactions energy: -568.025 where: short stacking energy: -232.102 Base-Backbone interact. energy: 0.307 local terms energy: -228.944436 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -65.643 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: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -754.225597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.225597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.225597 (E_RNA) where: Base-Base interactions energy: -524.783 where: short stacking energy: -226.273 Base-Backbone interact. energy: -1.237 local terms energy: -228.205532 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -58.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -731.102017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.102017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.102017 (E_RNA) where: Base-Base interactions energy: -478.977 where: short stacking energy: -215.689 Base-Backbone interact. energy: -0.497 local terms energy: -251.628661 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -578.613228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.613228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613228 (E_RNA) where: Base-Base interactions energy: -386.450 where: short stacking energy: -170.332 Base-Backbone interact. energy: -1.503 local terms energy: -190.660643 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -521.611511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.611511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.611511 (E_RNA) where: Base-Base interactions energy: -325.279 where: short stacking energy: -149.218 Base-Backbone interact. energy: 1.278 local terms energy: -197.610000 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -35.882 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -536.155163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.155163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.155163 (E_RNA) where: Base-Base interactions energy: -353.741 where: short stacking energy: -168.373 Base-Backbone interact. energy: -1.214 local terms energy: -181.200107 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -24.243 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: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -210.383187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.383187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.383187 (E_RNA) where: Base-Base interactions energy: -69.413 where: short stacking energy: -55.441 Base-Backbone interact. energy: -2.756 local terms energy: -138.214180 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -4.285 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: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -311.290893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.290893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.290893 (E_RNA) where: Base-Base interactions energy: -170.067 where: short stacking energy: -92.129 Base-Backbone interact. energy: 2.803 local terms energy: -144.026911 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -12.244 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: 349 Temperature: 0.900000 Total energy: -834.682282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.682282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.682282 (E_RNA) where: Base-Base interactions energy: -575.232 where: short stacking energy: -241.995 Base-Backbone interact. energy: -1.138 local terms energy: -258.312343 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -76.702 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: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -831.589819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.589819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.589819 (E_RNA) where: Base-Base interactions energy: -576.242 where: short stacking energy: -236.091 Base-Backbone interact. energy: 2.141 local terms energy: -257.488614 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -70.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -794.605147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.605147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.605147 (E_RNA) where: Base-Base interactions energy: -564.614 where: short stacking energy: -238.675 Base-Backbone interact. energy: -1.006 local terms energy: -228.985009 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -65.490 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -757.915704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.915704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.915704 (E_RNA) where: Base-Base interactions energy: -533.925 where: short stacking energy: -216.832 Base-Backbone interact. energy: -1.592 local terms energy: -222.397876 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -59.521 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: 349 Temperature: 1.100000 Total energy: -707.333721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.333721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.333721 (E_RNA) where: Base-Base interactions energy: -480.273 where: short stacking energy: -211.741 Base-Backbone interact. energy: -0.613 local terms energy: -226.447498 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -61.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -577.740465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.740465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.740465 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -180.357 Base-Backbone interact. energy: 1.439 local terms energy: -203.777933 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -473.014952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.014952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.014952 (E_RNA) where: Base-Base interactions energy: -282.210 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.701 local terms energy: -190.104403 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -512.567310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.567310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.567310 (E_RNA) where: Base-Base interactions energy: -325.180 where: short stacking energy: -161.179 Base-Backbone interact. energy: 0.167 local terms energy: -187.554528 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -28.439 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: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -236.810079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.810079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.810079 (E_RNA) where: Base-Base interactions energy: -96.858 where: short stacking energy: -73.926 Base-Backbone interact. energy: -0.808 local terms energy: -139.144209 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -309.467437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.467437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.467437 (E_RNA) where: Base-Base interactions energy: -168.756 where: short stacking energy: -74.148 Base-Backbone interact. energy: 0.938 local terms energy: -141.649278 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -857.936288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.936288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.936288 (E_RNA) where: Base-Base interactions energy: -590.869 where: short stacking energy: -246.891 Base-Backbone interact. energy: 1.098 local terms energy: -268.165664 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -76.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -836.007489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.007489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.007489 (E_RNA) where: Base-Base interactions energy: -582.762 where: short stacking energy: -239.395 Base-Backbone interact. energy: -0.247 local terms energy: -252.999096 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -804.385389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.385389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.385389 (E_RNA) where: Base-Base interactions energy: -552.313 where: short stacking energy: -223.825 Base-Backbone interact. energy: -2.685 local terms energy: -249.387782 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -68.046 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -774.789998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.789998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.789998 (E_RNA) where: Base-Base interactions energy: -541.401 where: short stacking energy: -224.822 Base-Backbone interact. energy: -0.894 local terms energy: -232.494951 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -62.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -722.005971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.005971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.005971 (E_RNA) where: Base-Base interactions energy: -497.378 where: short stacking energy: -233.746 Base-Backbone interact. energy: 1.093 local terms energy: -225.720751 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -70.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -615.632707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.632707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.632707 (E_RNA) where: Base-Base interactions energy: -407.742 where: short stacking energy: -178.346 Base-Backbone interact. energy: -1.145 local terms energy: -206.745700 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -46.891 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: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -467.766962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.766962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.766962 (E_RNA) where: Base-Base interactions energy: -293.264 where: short stacking energy: -144.307 Base-Backbone interact. energy: -0.755 local terms energy: -173.747554 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -517.031223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.031223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.031223 (E_RNA) where: Base-Base interactions energy: -332.888 where: short stacking energy: -145.073 Base-Backbone interact. energy: 2.238 local terms energy: -186.380369 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -302.612824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.612824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.612824 (E_RNA) where: Base-Base interactions energy: -167.527 where: short stacking energy: -102.086 Base-Backbone interact. energy: -0.064 local terms energy: -135.022158 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -269.951336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.951336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.951336 (E_RNA) where: Base-Base interactions energy: -139.248 where: short stacking energy: -81.312 Base-Backbone interact. energy: -0.367 local terms energy: -130.335820 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -849.973877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.973877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.973877 (E_RNA) where: Base-Base interactions energy: -598.559 where: short stacking energy: -252.748 Base-Backbone interact. energy: 1.040 local terms energy: -252.454766 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -831.332461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.332461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.332461 (E_RNA) where: Base-Base interactions energy: -582.725 where: short stacking energy: -227.898 Base-Backbone interact. energy: 0.856 local terms energy: -249.463364 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -65.186 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -815.854774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.854774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.854774 (E_RNA) where: Base-Base interactions energy: -578.123 where: short stacking energy: -244.618 Base-Backbone interact. energy: -1.089 local terms energy: -236.643636 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -756.081860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.081860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.081860 (E_RNA) where: Base-Base interactions energy: -511.239 where: short stacking energy: -227.443 Base-Backbone interact. energy: -0.248 local terms energy: -244.594305 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -70.587 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: 351 Temperature: 1.100000 Total energy: -733.269846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.269846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.269846 (E_RNA) where: Base-Base interactions energy: -504.448 where: short stacking energy: -234.586 Base-Backbone interact. energy: -0.374 local terms energy: -228.447783 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -66.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -624.244116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.244116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.244116 (E_RNA) where: Base-Base interactions energy: -431.278 where: short stacking energy: -198.359 Base-Backbone interact. energy: 0.072 local terms energy: -193.037653 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -462.155748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.155748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.155748 (E_RNA) where: Base-Base interactions energy: -289.954 where: short stacking energy: -137.436 Base-Backbone interact. energy: -1.987 local terms energy: -170.214982 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -577.419823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.419823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.419823 (E_RNA) where: Base-Base interactions energy: -379.621 where: short stacking energy: -179.150 Base-Backbone interact. energy: -1.669 local terms energy: -196.129255 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -51.796 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: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -353.438665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.438665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.438665 (E_RNA) where: Base-Base interactions energy: -201.804 where: short stacking energy: -95.561 Base-Backbone interact. energy: -0.550 local terms energy: -151.085021 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -285.364671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.364671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.364671 (E_RNA) where: Base-Base interactions energy: -150.199 where: short stacking energy: -85.244 Base-Backbone interact. energy: 2.747 local terms energy: -137.913397 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -834.497390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.497390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.497390 (E_RNA) where: Base-Base interactions energy: -582.838 where: short stacking energy: -239.134 Base-Backbone interact. energy: -1.111 local terms energy: -250.548203 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -75.195 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -829.081804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.081804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.081804 (E_RNA) where: Base-Base interactions energy: -572.545 where: short stacking energy: -236.259 Base-Backbone interact. energy: -0.837 local terms energy: -255.700118 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -69.110 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -814.323517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.323517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.323517 (E_RNA) where: Base-Base interactions energy: -567.573 where: short stacking energy: -242.094 Base-Backbone interact. energy: -1.758 local terms energy: -244.992165 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -71.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -760.105718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.105718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.105718 (E_RNA) where: Base-Base interactions energy: -521.264 where: short stacking energy: -209.014 Base-Backbone interact. energy: -1.499 local terms energy: -237.342966 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -56.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -729.341335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.341335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.341335 (E_RNA) where: Base-Base interactions energy: -501.636 where: short stacking energy: -233.841 Base-Backbone interact. energy: -0.786 local terms energy: -226.919709 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -63.029 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: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -632.461926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.461926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.461926 (E_RNA) where: Base-Base interactions energy: -410.142 where: short stacking energy: -193.053 Base-Backbone interact. energy: -1.903 local terms energy: -220.416829 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -52.930 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: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -476.135205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.135205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.135205 (E_RNA) where: Base-Base interactions energy: -293.572 where: short stacking energy: -134.942 Base-Backbone interact. energy: 0.127 local terms energy: -182.689807 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -512.818188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.818188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.818188 (E_RNA) where: Base-Base interactions energy: -309.509 where: short stacking energy: -135.130 Base-Backbone interact. energy: -1.169 local terms energy: -202.139302 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -28.936 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: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -356.441464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.441464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.441464 (E_RNA) where: Base-Base interactions energy: -207.364 where: short stacking energy: -97.702 Base-Backbone interact. energy: -0.125 local terms energy: -148.953265 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -11.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -222.147793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.147793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.147793 (E_RNA) where: Base-Base interactions energy: -69.545 where: short stacking energy: -53.265 Base-Backbone interact. energy: -1.196 local terms energy: -151.407509 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -851.450937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.450937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.450937 (E_RNA) where: Base-Base interactions energy: -592.270 where: short stacking energy: -240.285 Base-Backbone interact. energy: -1.808 local terms energy: -257.372939 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -842.614777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.614777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.614777 (E_RNA) where: Base-Base interactions energy: -590.806 where: short stacking energy: -245.804 Base-Backbone interact. energy: 1.239 local terms energy: -253.048375 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -74.591 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -831.410276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.410276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.410276 (E_RNA) where: Base-Base interactions energy: -563.363 where: short stacking energy: -249.544 Base-Backbone interact. energy: -0.579 local terms energy: -267.468285 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -75.470 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: 353 Temperature: 1.050000 Total energy: -761.960700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.960700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.960700 (E_RNA) where: Base-Base interactions energy: -518.277 where: short stacking energy: -223.383 Base-Backbone interact. energy: 0.095 local terms energy: -243.778754 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -62.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -734.510095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.510095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.510095 (E_RNA) where: Base-Base interactions energy: -517.303 where: short stacking energy: -222.324 Base-Backbone interact. energy: -1.450 local terms energy: -215.757205 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -60.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -647.937291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.937291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.937291 (E_RNA) where: Base-Base interactions energy: -452.441 where: short stacking energy: -201.666 Base-Backbone interact. energy: -1.486 local terms energy: -194.010354 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -50.302 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: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -471.676287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.676287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.676287 (E_RNA) where: Base-Base interactions energy: -285.481 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.444 local terms energy: -185.750564 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -511.974697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.974697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.974697 (E_RNA) where: Base-Base interactions energy: -331.355 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.494 local terms energy: -180.126393 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -37.973 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -300.880926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.880926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.880926 (E_RNA) where: Base-Base interactions energy: -142.269 where: short stacking energy: -88.780 Base-Backbone interact. energy: 0.070 local terms energy: -158.682005 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -4.074 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: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -219.602256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.602256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.602256 (E_RNA) where: Base-Base interactions energy: -92.400 where: short stacking energy: -79.085 Base-Backbone interact. energy: 0.051 local terms energy: -127.253306 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -853.497103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.497103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.497103 (E_RNA) where: Base-Base interactions energy: -589.928 where: short stacking energy: -257.038 Base-Backbone interact. energy: -0.589 local terms energy: -262.980218 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -76.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -830.948555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.948555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.948555 (E_RNA) where: Base-Base interactions energy: -584.689 where: short stacking energy: -244.878 Base-Backbone interact. energy: -1.701 local terms energy: -244.557984 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -821.728040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.728040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.728040 (E_RNA) where: Base-Base interactions energy: -563.541 where: short stacking energy: -249.457 Base-Backbone interact. energy: -0.875 local terms energy: -257.312343 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -72.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -760.240311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.240311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.240311 (E_RNA) where: Base-Base interactions energy: -504.718 where: short stacking energy: -219.643 Base-Backbone interact. energy: -1.120 local terms energy: -254.403118 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -67.229 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: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -688.054273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.054273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.054273 (E_RNA) where: Base-Base interactions energy: -446.178 where: short stacking energy: -195.153 Base-Backbone interact. energy: -0.570 local terms energy: -241.306220 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -669.821966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.821966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.821966 (E_RNA) where: Base-Base interactions energy: -463.521 where: short stacking energy: -183.090 Base-Backbone interact. energy: -1.732 local terms energy: -204.569323 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -50.975 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: 354 Temperature: 1.200000 Total energy: -520.030645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.030645 (E_RNA) where: Base-Base interactions energy: -335.254 where: short stacking energy: -155.823 Base-Backbone interact. energy: 0.631 local terms energy: -185.407290 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -469.668744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.668744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.668744 (E_RNA) where: Base-Base interactions energy: -289.582 where: short stacking energy: -124.426 Base-Backbone interact. energy: -0.433 local terms energy: -179.654172 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -24.544 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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -290.443026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.443026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.443026 (E_RNA) where: Base-Base interactions energy: -143.501 where: short stacking energy: -72.855 Base-Backbone interact. energy: 0.605 local terms energy: -147.546908 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -212.328480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.328480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.328480 (E_RNA) where: Base-Base interactions energy: -89.468 where: short stacking energy: -75.426 Base-Backbone interact. energy: -2.652 local terms energy: -120.208265 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -0.715 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: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -855.139318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.139318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.139318 (E_RNA) where: Base-Base interactions energy: -597.972 where: short stacking energy: -242.823 Base-Backbone interact. energy: -0.864 local terms energy: -256.303223 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -63.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -819.729011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.729011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.729011 (E_RNA) where: Base-Base interactions energy: -574.515 where: short stacking energy: -231.427 Base-Backbone interact. energy: -0.623 local terms energy: -244.590867 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -66.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -797.694209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.694209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.694209 (E_RNA) where: Base-Base interactions energy: -552.846 where: short stacking energy: -236.803 Base-Backbone interact. energy: -0.906 local terms energy: -243.941681 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -69.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -763.274075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.274075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.274075 (E_RNA) where: Base-Base interactions energy: -516.458 where: short stacking energy: -230.746 Base-Backbone interact. energy: -0.935 local terms energy: -245.881370 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -68.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -682.266679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.266679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.266679 (E_RNA) where: Base-Base interactions energy: -459.862 where: short stacking energy: -201.233 Base-Backbone interact. energy: -3.265 local terms energy: -219.139839 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -59.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -672.865374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.865374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.865374 (E_RNA) where: Base-Base interactions energy: -462.943 where: short stacking energy: -197.841 Base-Backbone interact. energy: -0.913 local terms energy: -209.008928 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -55.349 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: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -575.340187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.340187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.340187 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.097 local terms energy: -172.037957 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -30.259 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -488.758888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.758888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.758888 (E_RNA) where: Base-Base interactions energy: -306.748 where: short stacking energy: -161.764 Base-Backbone interact. energy: 2.379 local terms energy: -184.390066 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -36.086 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: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -308.234047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.234047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.234047 (E_RNA) where: Base-Base interactions energy: -165.029 where: short stacking energy: -83.873 Base-Backbone interact. energy: 0.070 local terms energy: -143.275093 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -5.770 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -199.737447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.737447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.737447 (E_RNA) where: Base-Base interactions energy: -51.247 where: short stacking energy: -41.219 Base-Backbone interact. energy: 2.679 local terms energy: -151.169645 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: 7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -843.981454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.981454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.981454 (E_RNA) where: Base-Base interactions energy: -588.148 where: short stacking energy: -248.088 Base-Backbone interact. energy: 1.072 local terms energy: -256.905020 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -73.757 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: 356 Temperature: 0.950000 Total energy: -817.241304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.241304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.241304 (E_RNA) where: Base-Base interactions energy: -572.776 where: short stacking energy: -235.650 Base-Backbone interact. energy: -0.906 local terms energy: -243.558746 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -68.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -778.995322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.995322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.995322 (E_RNA) where: Base-Base interactions energy: -544.247 where: short stacking energy: -245.717 Base-Backbone interact. energy: -0.591 local terms energy: -234.157449 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -65.787 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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -800.488218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.488218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.488218 (E_RNA) where: Base-Base interactions energy: -558.889 where: short stacking energy: -238.230 Base-Backbone interact. energy: 0.770 local terms energy: -242.369268 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -73.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -666.847671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.847671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.847671 (E_RNA) where: Base-Base interactions energy: -458.473 where: short stacking energy: -199.128 Base-Backbone interact. energy: -0.786 local terms energy: -207.588696 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -57.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -676.618709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.618709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.618709 (E_RNA) where: Base-Base interactions energy: -458.552 where: short stacking energy: -194.079 Base-Backbone interact. energy: -0.818 local terms energy: -217.248826 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -598.908204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.908204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908204 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -168.010 Base-Backbone interact. energy: -2.118 local terms energy: -181.565715 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -22.604 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: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -490.187035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.187035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.187035 (E_RNA) where: Base-Base interactions energy: -316.775 where: short stacking energy: -153.562 Base-Backbone interact. energy: -1.321 local terms energy: -172.091366 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -315.376463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.376463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.376463 (E_RNA) where: Base-Base interactions energy: -171.314 where: short stacking energy: -77.832 Base-Backbone interact. energy: -0.779 local terms energy: -143.283381 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -213.895612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.895612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.895612 (E_RNA) where: Base-Base interactions energy: -71.317 where: short stacking energy: -56.591 Base-Backbone interact. energy: 1.724 local terms energy: -144.302380 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -851.258527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.258527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.258527 (E_RNA) where: Base-Base interactions energy: -597.629 where: short stacking energy: -258.869 Base-Backbone interact. energy: 0.872 local terms energy: -254.500670 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -74.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -823.536651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.536651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.536651 (E_RNA) where: Base-Base interactions energy: -569.533 where: short stacking energy: -233.520 Base-Backbone interact. energy: -3.111 local terms energy: -250.892681 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -70.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -773.269921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.269921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.269921 (E_RNA) where: Base-Base interactions energy: -510.021 where: short stacking energy: -246.610 Base-Backbone interact. energy: -0.038 local terms energy: -263.211791 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -42.700 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: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -790.520586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.520586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.520586 (E_RNA) where: Base-Base interactions energy: -560.433 where: short stacking energy: -253.621 Base-Backbone interact. energy: -1.103 local terms energy: -228.984068 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -75.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -668.506289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.506289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.506289 (E_RNA) where: Base-Base interactions energy: -454.330 where: short stacking energy: -185.252 Base-Backbone interact. energy: -0.557 local terms energy: -213.620097 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -50.403 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: 357 Temperature: 1.150000 Total energy: -678.714727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.714727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.714727 (E_RNA) where: Base-Base interactions energy: -469.758 where: short stacking energy: -190.372 Base-Backbone interact. energy: 1.809 local terms energy: -210.765361 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -51.350 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -618.600242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.600242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.600242 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -179.743 Base-Backbone interact. energy: -1.113 local terms energy: -195.354089 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -42.030 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: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -459.666840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.666840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.666840 (E_RNA) where: Base-Base interactions energy: -292.013 where: short stacking energy: -121.087 Base-Backbone interact. energy: -0.511 local terms energy: -167.142357 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -325.690452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.690452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.690452 (E_RNA) where: Base-Base interactions energy: -174.776 where: short stacking energy: -93.444 Base-Backbone interact. energy: -1.020 local terms energy: -149.894304 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -206.198654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.198654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.198654 (E_RNA) where: Base-Base interactions energy: -65.756 where: short stacking energy: -55.396 Base-Backbone interact. energy: 0.210 local terms energy: -140.652919 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: 4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -850.132205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.132205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.132205 (E_RNA) where: Base-Base interactions energy: -588.892 where: short stacking energy: -247.967 Base-Backbone interact. energy: -2.763 local terms energy: -258.477096 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -74.345 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -829.981321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.981321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.981321 (E_RNA) where: Base-Base interactions energy: -574.447 where: short stacking energy: -233.920 Base-Backbone interact. energy: 1.056 local terms energy: -256.590823 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -72.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -801.934261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.934261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.934261 (E_RNA) where: Base-Base interactions energy: -559.396 where: short stacking energy: -252.962 Base-Backbone interact. energy: -0.407 local terms energy: -242.131111 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -68.557 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: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -762.143159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.143159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.143159 (E_RNA) where: Base-Base interactions energy: -505.888 where: short stacking energy: -240.389 Base-Backbone interact. energy: -0.911 local terms energy: -255.344527 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -72.995 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: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -698.084590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.084590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.084590 (E_RNA) where: Base-Base interactions energy: -482.808 where: short stacking energy: -179.222 Base-Backbone interact. energy: 1.317 local terms energy: -216.593786 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -55.525 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: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -650.075563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.075563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.075563 (E_RNA) where: Base-Base interactions energy: -445.441 where: short stacking energy: -209.389 Base-Backbone interact. energy: -0.610 local terms energy: -204.024586 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -636.445904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.445904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.445904 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -177.620 Base-Backbone interact. energy: -0.454 local terms energy: -204.873747 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -44.346 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: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -454.558966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.558966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.558966 (E_RNA) where: Base-Base interactions energy: -304.325 where: short stacking energy: -142.039 Base-Backbone interact. energy: 4.114 local terms energy: -154.348189 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -346.086734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.086734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.086734 (E_RNA) where: Base-Base interactions energy: -193.565 where: short stacking energy: -115.170 Base-Backbone interact. energy: 1.371 local terms energy: -153.893326 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -199.159215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.159215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.159215 (E_RNA) where: Base-Base interactions energy: -77.280 where: short stacking energy: -68.508 Base-Backbone interact. energy: -0.175 local terms energy: -121.704266 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: 3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -855.861150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.861150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.861150 (E_RNA) where: Base-Base interactions energy: -596.722 where: short stacking energy: -246.803 Base-Backbone interact. energy: -1.636 local terms energy: -257.502794 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -68.243 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -819.795489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.795489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.795489 (E_RNA) where: Base-Base interactions energy: -560.758 where: short stacking energy: -241.366 Base-Backbone interact. energy: -0.433 local terms energy: -258.604907 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -74.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -804.970164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.970164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.970164 (E_RNA) where: Base-Base interactions energy: -550.863 where: short stacking energy: -241.127 Base-Backbone interact. energy: 0.660 local terms energy: -254.767205 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -69.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -759.480736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.480736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.480736 (E_RNA) where: Base-Base interactions energy: -510.676 where: short stacking energy: -238.376 Base-Backbone interact. energy: -1.024 local terms energy: -247.780791 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -69.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -707.780719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.780719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.780719 (E_RNA) where: Base-Base interactions energy: -467.602 where: short stacking energy: -197.281 Base-Backbone interact. energy: -0.564 local terms energy: -239.615020 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -661.437091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.437091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.437091 (E_RNA) where: Base-Base interactions energy: -444.842 where: short stacking energy: -196.406 Base-Backbone interact. energy: -1.151 local terms energy: -215.443849 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -53.232 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -646.052451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.052451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.052451 (E_RNA) where: Base-Base interactions energy: -448.417 where: short stacking energy: -192.057 Base-Backbone interact. energy: -0.606 local terms energy: -197.029529 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -483.616440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.616440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.616440 (E_RNA) where: Base-Base interactions energy: -305.796 where: short stacking energy: -134.265 Base-Backbone interact. energy: -0.275 local terms energy: -177.545782 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -29.442 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -345.931105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.931105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.931105 (E_RNA) where: Base-Base interactions energy: -204.159 where: short stacking energy: -109.605 Base-Backbone interact. energy: 0.294 local terms energy: -142.066027 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -227.826254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.826254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.826254 (E_RNA) where: Base-Base interactions energy: -95.042 where: short stacking energy: -52.217 Base-Backbone interact. energy: -1.959 local terms energy: -130.825683 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: 6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -839.151194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.151194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.151194 (E_RNA) where: Base-Base interactions energy: -573.281 where: short stacking energy: -235.971 Base-Backbone interact. energy: -0.922 local terms energy: -264.947879 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -69.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -821.847280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.847280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.847280 (E_RNA) where: Base-Base interactions energy: -569.180 where: short stacking energy: -250.732 Base-Backbone interact. energy: -1.516 local terms energy: -251.150935 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -816.424179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.424179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.424179 (E_RNA) where: Base-Base interactions energy: -559.489 where: short stacking energy: -240.484 Base-Backbone interact. energy: -0.239 local terms energy: -256.697026 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -67.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -776.337765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.337765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.337765 (E_RNA) where: Base-Base interactions energy: -517.228 where: short stacking energy: -233.653 Base-Backbone interact. energy: 0.336 local terms energy: -259.445657 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -70.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -654.556895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.556895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.556895 (E_RNA) where: Base-Base interactions energy: -456.916 where: short stacking energy: -209.950 Base-Backbone interact. energy: -1.933 local terms energy: -195.707835 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -688.640824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.640824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.640824 (E_RNA) where: Base-Base interactions energy: -463.074 where: short stacking energy: -191.772 Base-Backbone interact. energy: -1.724 local terms energy: -223.842651 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -58.708 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: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -642.345911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.345911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.345911 (E_RNA) where: Base-Base interactions energy: -423.300 where: short stacking energy: -166.413 Base-Backbone interact. energy: 2.535 local terms energy: -221.581003 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -454.323827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.323827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.323827 (E_RNA) where: Base-Base interactions energy: -295.555 where: short stacking energy: -117.308 Base-Backbone interact. energy: 1.525 local terms energy: -160.293175 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -20.981 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: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -345.316953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.316953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.316953 (E_RNA) where: Base-Base interactions energy: -189.710 where: short stacking energy: -91.975 Base-Backbone interact. energy: 0.432 local terms energy: -156.038669 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -208.403744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.403744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.403744 (E_RNA) where: Base-Base interactions energy: -83.798 where: short stacking energy: -65.200 Base-Backbone interact. energy: -0.093 local terms energy: -124.512617 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: 4.235 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: 361 Temperature: 0.900000 Total energy: -835.156589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.156589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.156589 (E_RNA) where: Base-Base interactions energy: -587.191 where: short stacking energy: -243.255 Base-Backbone interact. energy: -0.253 local terms energy: -247.712631 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -72.120 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -815.042019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.042019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.042019 (E_RNA) where: Base-Base interactions energy: -565.376 where: short stacking energy: -248.699 Base-Backbone interact. energy: -1.250 local terms energy: -248.416444 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -59.100 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -72.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -803.230570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.230570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.230570 (E_RNA) where: Base-Base interactions energy: -576.884 where: short stacking energy: -233.693 Base-Backbone interact. energy: 2.715 local terms energy: -229.061798 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -70.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -761.943194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.943194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.943194 (E_RNA) where: Base-Base interactions energy: -531.918 where: short stacking energy: -228.357 Base-Backbone interact. energy: -0.280 local terms energy: -229.745237 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -65.449 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: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -670.978219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.978219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.978219 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -196.960 Base-Backbone interact. energy: -0.818 local terms energy: -241.190272 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -56.884 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: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -652.433326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.433326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.433326 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -174.037 Base-Backbone interact. energy: 0.293 local terms energy: -221.713144 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -598.138564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.138564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.138564 (E_RNA) where: Base-Base interactions energy: -396.613 where: short stacking energy: -143.292 Base-Backbone interact. energy: 0.047 local terms energy: -201.572444 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -419.061034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.061034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.061034 (E_RNA) where: Base-Base interactions energy: -243.897 where: short stacking energy: -126.453 Base-Backbone interact. energy: 0.614 local terms energy: -175.778292 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -351.538662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.538662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.538662 (E_RNA) where: Base-Base interactions energy: -201.233 where: short stacking energy: -115.658 Base-Backbone interact. energy: 0.190 local terms energy: -150.496330 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -227.273494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.273494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.273494 (E_RNA) where: Base-Base interactions energy: -90.369 where: short stacking energy: -63.252 Base-Backbone interact. energy: -0.571 local terms energy: -136.333984 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -12.379 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: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -844.790481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.790481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.790481 (E_RNA) where: Base-Base interactions energy: -582.819 where: short stacking energy: -247.907 Base-Backbone interact. energy: -0.846 local terms energy: -261.125331 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -75.080 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: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -829.713594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.713594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.713594 (E_RNA) where: Base-Base interactions energy: -565.154 where: short stacking energy: -238.750 Base-Backbone interact. energy: -0.496 local terms energy: -264.062973 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -66.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -802.879082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.879082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.879082 (E_RNA) where: Base-Base interactions energy: -563.991 where: short stacking energy: -231.996 Base-Backbone interact. energy: -0.018 local terms energy: -238.869839 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -71.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -746.953406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.953406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.953406 (E_RNA) where: Base-Base interactions energy: -505.118 where: short stacking energy: -224.736 Base-Backbone interact. energy: -0.054 local terms energy: -241.781528 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -65.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -695.298334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.298334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.298334 (E_RNA) where: Base-Base interactions energy: -462.682 where: short stacking energy: -216.786 Base-Backbone interact. energy: -0.143 local terms energy: -232.473697 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -64.044 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: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -647.400397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.400397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.400397 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -195.620 Base-Backbone interact. energy: -0.514 local terms energy: -216.869363 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -618.112889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.112889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.112889 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -173.368 Base-Backbone interact. energy: 0.746 local terms energy: -189.068251 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -451.162517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.162517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.162517 (E_RNA) where: Base-Base interactions energy: -265.166 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.945 local terms energy: -185.051052 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -388.637702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.637702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.637702 (E_RNA) where: Base-Base interactions energy: -228.188 where: short stacking energy: -112.351 Base-Backbone interact. energy: 1.617 local terms energy: -162.066367 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -18.211 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: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -216.453478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.453478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.453478 (E_RNA) where: Base-Base interactions energy: -84.287 where: short stacking energy: -75.168 Base-Backbone interact. energy: -0.895 local terms energy: -131.270740 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -855.546822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.546822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.546822 (E_RNA) where: Base-Base interactions energy: -585.647 where: short stacking energy: -254.279 Base-Backbone interact. energy: -0.938 local terms energy: -268.962349 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -76.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -837.379975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.379975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.379975 (E_RNA) where: Base-Base interactions energy: -574.260 where: short stacking energy: -226.869 Base-Backbone interact. energy: -1.220 local terms energy: -261.899667 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -69.351 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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -816.361214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.361214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.361214 (E_RNA) where: Base-Base interactions energy: -549.845 where: short stacking energy: -233.972 Base-Backbone interact. energy: -0.508 local terms energy: -266.008489 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -66.269 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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -772.026184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.026184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.026184 (E_RNA) where: Base-Base interactions energy: -529.258 where: short stacking energy: -256.672 Base-Backbone interact. energy: -0.974 local terms energy: -241.794621 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -73.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -703.748654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.748654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.748654 (E_RNA) where: Base-Base interactions energy: -479.853 where: short stacking energy: -227.043 Base-Backbone interact. energy: 1.953 local terms energy: -225.848426 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -660.684301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.684301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.684301 (E_RNA) where: Base-Base interactions energy: -457.520 where: short stacking energy: -194.344 Base-Backbone interact. energy: -0.286 local terms energy: -202.878646 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -54.910 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: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -623.903283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.903283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.903283 (E_RNA) where: Base-Base interactions energy: -433.268 where: short stacking energy: -178.517 Base-Backbone interact. energy: 2.430 local terms energy: -193.065108 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -457.657814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.657814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.657814 (E_RNA) where: Base-Base interactions energy: -284.565 where: short stacking energy: -133.625 Base-Backbone interact. energy: -1.440 local terms energy: -171.653237 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -399.603349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.603349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.603349 (E_RNA) where: Base-Base interactions energy: -223.241 where: short stacking energy: -120.510 Base-Backbone interact. energy: 1.015 local terms energy: -177.377381 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -214.266968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.266968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.266968 (E_RNA) where: Base-Base interactions energy: -62.479 where: short stacking energy: -49.025 Base-Backbone interact. energy: -0.059 local terms energy: -151.729894 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: 4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -861.911292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.911292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.911292 (E_RNA) where: Base-Base interactions energy: -594.396 where: short stacking energy: -243.493 Base-Backbone interact. energy: -1.996 local terms energy: -265.519410 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -75.641 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: 364 Temperature: 0.950000 Total energy: -818.619716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.619716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.619716 (E_RNA) where: Base-Base interactions energy: -586.278 where: short stacking energy: -242.222 Base-Backbone interact. energy: -0.895 local terms energy: -231.446761 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -66.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -824.202679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.202679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.202679 (E_RNA) where: Base-Base interactions energy: -578.047 where: short stacking energy: -249.040 Base-Backbone interact. energy: -1.151 local terms energy: -245.004507 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -745.524469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.524469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.524469 (E_RNA) where: Base-Base interactions energy: -502.159 where: short stacking energy: -229.021 Base-Backbone interact. energy: -0.321 local terms energy: -243.044254 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -58.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -689.424742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.424742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.424742 (E_RNA) where: Base-Base interactions energy: -463.609 where: short stacking energy: -187.521 Base-Backbone interact. energy: -0.602 local terms energy: -225.214278 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -52.341 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: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -668.837310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.837310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.837310 (E_RNA) where: Base-Base interactions energy: -455.782 where: short stacking energy: -204.993 Base-Backbone interact. energy: 0.766 local terms energy: -213.820912 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -55.965 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: 364 Temperature: 1.200000 Total energy: -630.988367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.988367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.988367 (E_RNA) where: Base-Base interactions energy: -453.916 where: short stacking energy: -185.726 Base-Backbone interact. energy: 0.880 local terms energy: -177.952385 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -443.771142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.771142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.771142 (E_RNA) where: Base-Base interactions energy: -258.489 where: short stacking energy: -130.040 Base-Backbone interact. energy: -0.615 local terms energy: -184.666671 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -392.246906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.246906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.246906 (E_RNA) where: Base-Base interactions energy: -228.224 where: short stacking energy: -115.960 Base-Backbone interact. energy: -2.511 local terms energy: -161.511774 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -216.443265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.443265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.443265 (E_RNA) where: Base-Base interactions energy: -80.367 where: short stacking energy: -57.482 Base-Backbone interact. energy: -0.662 local terms energy: -135.413888 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: 6.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -840.894149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.894149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.894149 (E_RNA) where: Base-Base interactions energy: -591.172 where: short stacking energy: -261.115 Base-Backbone interact. energy: 3.257 local terms energy: -252.978461 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -74.290 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: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -820.306338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.306338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.306338 (E_RNA) where: Base-Base interactions energy: -576.953 where: short stacking energy: -241.013 Base-Backbone interact. energy: 1.231 local terms energy: -244.583529 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -72.067 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -805.680389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.680389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.680389 (E_RNA) where: Base-Base interactions energy: -556.281 where: short stacking energy: -243.609 Base-Backbone interact. energy: -0.892 local terms energy: -248.507703 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -72.652 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: 365 Temperature: 1.050000 Total energy: -754.460915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.460915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.460915 (E_RNA) where: Base-Base interactions energy: -511.689 where: short stacking energy: -219.519 Base-Backbone interact. energy: -0.099 local terms energy: -242.673406 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -69.412 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: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -690.075341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.075341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.075341 (E_RNA) where: Base-Base interactions energy: -469.834 where: short stacking energy: -203.234 Base-Backbone interact. energy: -1.112 local terms energy: -219.129550 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -57.642 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -655.960608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.960608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.960608 (E_RNA) where: Base-Base interactions energy: -459.640 where: short stacking energy: -183.780 Base-Backbone interact. energy: 0.052 local terms energy: -196.372714 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -43.586 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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -656.990817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.990817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.990817 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -201.815 Base-Backbone interact. energy: -1.827 local terms energy: -216.500612 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -53.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -483.239375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.239375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.239375 (E_RNA) where: Base-Base interactions energy: -309.685 where: short stacking energy: -151.311 Base-Backbone interact. energy: -1.020 local terms energy: -172.534724 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -387.300763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.300763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.300763 (E_RNA) where: Base-Base interactions energy: -217.633 where: short stacking energy: -114.586 Base-Backbone interact. energy: -1.351 local terms energy: -168.316639 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -228.231898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.231898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.231898 (E_RNA) where: Base-Base interactions energy: -101.854 where: short stacking energy: -70.965 Base-Backbone interact. energy: -0.843 local terms energy: -125.534085 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: 0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -845.641908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.641908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.641908 (E_RNA) where: Base-Base interactions energy: -579.642 where: short stacking energy: -255.213 Base-Backbone interact. energy: -0.394 local terms energy: -265.605673 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -78.976 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: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -814.055564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.055564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.055564 (E_RNA) where: Base-Base interactions energy: -554.677 where: short stacking energy: -227.002 Base-Backbone interact. energy: -0.436 local terms energy: -258.942373 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -67.519 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -774.950974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.950974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.950974 (E_RNA) where: Base-Base interactions energy: -534.089 where: short stacking energy: -240.492 Base-Backbone interact. energy: -1.297 local terms energy: -239.564464 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -31.096 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: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -776.829390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.829390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.829390 (E_RNA) where: Base-Base interactions energy: -521.023 where: short stacking energy: -223.679 Base-Backbone interact. energy: -1.205 local terms energy: -254.601333 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -64.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -698.451507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.451507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.451507 (E_RNA) where: Base-Base interactions energy: -496.383 where: short stacking energy: -214.229 Base-Backbone interact. energy: -2.281 local terms energy: -199.787394 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -638.450766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.450766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.450766 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -180.051 Base-Backbone interact. energy: -1.271 local terms energy: -194.136533 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -637.875942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.875942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.875942 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -193.991 Base-Backbone interact. energy: -1.063 local terms energy: -210.198353 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -534.036563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.036563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.036563 (E_RNA) where: Base-Base interactions energy: -356.914 where: short stacking energy: -159.501 Base-Backbone interact. energy: -2.416 local terms energy: -174.706767 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -372.371441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.371441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.371441 (E_RNA) where: Base-Base interactions energy: -211.929 where: short stacking energy: -112.709 Base-Backbone interact. energy: -0.454 local terms energy: -159.988538 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -271.323620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.323620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.323620 (E_RNA) where: Base-Base interactions energy: -132.439 where: short stacking energy: -76.581 Base-Backbone interact. energy: -1.248 local terms energy: -137.636717 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: 0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -854.186894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.186894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.186894 (E_RNA) where: Base-Base interactions energy: -595.694 where: short stacking energy: -249.555 Base-Backbone interact. energy: 0.442 local terms energy: -258.934906 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -75.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -837.640339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.640339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.640339 (E_RNA) where: Base-Base interactions energy: -573.492 where: short stacking energy: -241.803 Base-Backbone interact. energy: -0.581 local terms energy: -263.567175 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -774.235286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.235286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.235286 (E_RNA) where: Base-Base interactions energy: -521.578 where: short stacking energy: -237.997 Base-Backbone interact. energy: -1.000 local terms energy: -251.657240 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -75.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -775.158132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.158132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.158132 (E_RNA) where: Base-Base interactions energy: -521.175 where: short stacking energy: -222.823 Base-Backbone interact. energy: -0.185 local terms energy: -253.798245 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -685.567113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.567113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.567113 (E_RNA) where: Base-Base interactions energy: -489.703 where: short stacking energy: -184.366 Base-Backbone interact. energy: -1.171 local terms energy: -194.692934 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -673.361168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.361168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.361168 (E_RNA) where: Base-Base interactions energy: -456.247 where: short stacking energy: -219.406 Base-Backbone interact. energy: -0.077 local terms energy: -217.037496 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -58.207 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: 367 Temperature: 1.200000 Total energy: -632.624576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.624576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.624576 (E_RNA) where: Base-Base interactions energy: -434.886 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.008 local terms energy: -197.730347 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -537.594493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.594493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.594493 (E_RNA) where: Base-Base interactions energy: -340.416 where: short stacking energy: -170.437 Base-Backbone interact. energy: 0.520 local terms energy: -197.698162 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -371.506968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.506968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.506968 (E_RNA) where: Base-Base interactions energy: -208.538 where: short stacking energy: -102.634 Base-Backbone interact. energy: -1.441 local terms energy: -161.527585 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -15.550 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: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -258.233367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.233367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.233367 (E_RNA) where: Base-Base interactions energy: -129.676 where: short stacking energy: -72.428 Base-Backbone interact. energy: -1.967 local terms energy: -126.590217 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: 5.012 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: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -841.815022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.815022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.815022 (E_RNA) where: Base-Base interactions energy: -585.196 where: short stacking energy: -252.721 Base-Backbone interact. energy: 0.010 local terms energy: -256.629483 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -73.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -820.909299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.909299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.909299 (E_RNA) where: Base-Base interactions energy: -568.273 where: short stacking energy: -242.748 Base-Backbone interact. energy: -1.141 local terms energy: -251.495060 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -69.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -798.044933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.044933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.044933 (E_RNA) where: Base-Base interactions energy: -550.039 where: short stacking energy: -235.053 Base-Backbone interact. energy: -0.927 local terms energy: -247.078510 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -766.847636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.847636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.847636 (E_RNA) where: Base-Base interactions energy: -521.481 where: short stacking energy: -238.473 Base-Backbone interact. energy: -0.415 local terms energy: -244.952018 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -686.353579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.353579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.353579 (E_RNA) where: Base-Base interactions energy: -458.914 where: short stacking energy: -213.383 Base-Backbone interact. energy: -0.469 local terms energy: -226.970806 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -60.885 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: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -673.023000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.023000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.023000 (E_RNA) where: Base-Base interactions energy: -456.468 where: short stacking energy: -201.169 Base-Backbone interact. energy: -1.150 local terms energy: -215.405295 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -56.157 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: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -625.490011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.490011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.490011 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -177.500 Base-Backbone interact. energy: 0.006 local terms energy: -204.093359 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -48.308 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: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -519.015164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.015164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.015164 (E_RNA) where: Base-Base interactions energy: -312.912 where: short stacking energy: -145.182 Base-Backbone interact. energy: -0.771 local terms energy: -205.331729 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -33.178 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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -348.950397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.950397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.950397 (E_RNA) where: Base-Base interactions energy: -182.032 where: short stacking energy: -102.386 Base-Backbone interact. energy: 0.431 local terms energy: -167.349080 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -267.199813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.199813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.199813 (E_RNA) where: Base-Base interactions energy: -117.934 where: short stacking energy: -68.978 Base-Backbone interact. energy: -0.540 local terms energy: -148.726089 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -836.161916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.161916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.161916 (E_RNA) where: Base-Base interactions energy: -574.957 where: short stacking energy: -233.647 Base-Backbone interact. energy: -1.656 local terms energy: -259.548983 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -73.154 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: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -822.262609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.262609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.262609 (E_RNA) where: Base-Base interactions energy: -573.872 where: short stacking energy: -245.288 Base-Backbone interact. energy: -0.653 local terms energy: -247.737530 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -70.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -772.214736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.214736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.214736 (E_RNA) where: Base-Base interactions energy: -536.917 where: short stacking energy: -211.415 Base-Backbone interact. energy: -1.348 local terms energy: -233.949837 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -58.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -763.286142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.286142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.286142 (E_RNA) where: Base-Base interactions energy: -520.506 where: short stacking energy: -230.652 Base-Backbone interact. energy: -0.081 local terms energy: -242.699332 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -691.861130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.861130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.861130 (E_RNA) where: Base-Base interactions energy: -461.139 where: short stacking energy: -196.273 Base-Backbone interact. energy: -0.337 local terms energy: -230.384958 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -57.333 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -652.507848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.507848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.507848 (E_RNA) where: Base-Base interactions energy: -449.332 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.002 local terms energy: -203.173587 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -651.604933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.604933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.604933 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -180.394 Base-Backbone interact. energy: -0.058 local terms energy: -213.019283 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -53.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -479.944311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.944311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.944311 (E_RNA) where: Base-Base interactions energy: -297.854 where: short stacking energy: -142.281 Base-Backbone interact. energy: -1.452 local terms energy: -180.638081 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -26.733 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: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -331.327062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.327062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.327062 (E_RNA) where: Base-Base interactions energy: -181.989 where: short stacking energy: -84.479 Base-Backbone interact. energy: -0.737 local terms energy: -148.600776 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -22.553 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: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -262.760270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.760270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.760270 (E_RNA) where: Base-Base interactions energy: -123.112 where: short stacking energy: -73.969 Base-Backbone interact. energy: 0.197 local terms energy: -139.845683 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: 4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -861.145344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.145344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.145344 (E_RNA) where: Base-Base interactions energy: -594.577 where: short stacking energy: -259.862 Base-Backbone interact. energy: -0.562 local terms energy: -266.005689 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -73.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -835.869848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.869848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.869848 (E_RNA) where: Base-Base interactions energy: -577.309 where: short stacking energy: -236.509 Base-Backbone interact. energy: -0.723 local terms energy: -257.837766 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -75.881 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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -781.682939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.682939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.682939 (E_RNA) where: Base-Base interactions energy: -523.325 where: short stacking energy: -230.518 Base-Backbone interact. energy: -0.528 local terms energy: -257.829979 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -780.743720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.743720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.743720 (E_RNA) where: Base-Base interactions energy: -552.218 where: short stacking energy: -210.786 Base-Backbone interact. energy: -1.738 local terms energy: -226.787689 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -30.530 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: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -682.558647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.558647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.558647 (E_RNA) where: Base-Base interactions energy: -466.333 where: short stacking energy: -181.725 Base-Backbone interact. energy: -2.958 local terms energy: -213.267328 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -650.725592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.725592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.725592 (E_RNA) where: Base-Base interactions energy: -439.925 where: short stacking energy: -197.335 Base-Backbone interact. energy: -0.311 local terms energy: -210.488797 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -59.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -619.586939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.586939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.586939 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -182.812 Base-Backbone interact. energy: 0.365 local terms energy: -192.534678 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -472.732471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.732471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.732471 (E_RNA) where: Base-Base interactions energy: -289.443 where: short stacking energy: -139.400 Base-Backbone interact. energy: 1.912 local terms energy: -185.202133 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -349.754463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.754463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.754463 (E_RNA) where: Base-Base interactions energy: -188.067 where: short stacking energy: -88.478 Base-Backbone interact. energy: -0.253 local terms energy: -161.434226 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -7.405 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: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -307.278553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.278553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.278553 (E_RNA) where: Base-Base interactions energy: -156.747 where: short stacking energy: -81.761 Base-Backbone interact. energy: -1.824 local terms energy: -148.707876 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -843.918234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.918234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.918234 (E_RNA) where: Base-Base interactions energy: -592.788 where: short stacking energy: -255.787 Base-Backbone interact. energy: -0.356 local terms energy: -250.774226 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -38.506 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -792.127570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.127570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.127570 (E_RNA) where: Base-Base interactions energy: -535.349 where: short stacking energy: -231.067 Base-Backbone interact. energy: 0.090 local terms energy: -256.868863 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -71.010 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: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -817.171750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.171750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.171750 (E_RNA) where: Base-Base interactions energy: -574.633 where: short stacking energy: -223.372 Base-Backbone interact. energy: 3.123 local terms energy: -245.661441 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -71.595 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: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -754.100687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.100687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.100687 (E_RNA) where: Base-Base interactions energy: -523.183 where: short stacking energy: -230.098 Base-Backbone interact. energy: -1.492 local terms energy: -229.425739 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -65.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -688.157547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.157547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.157547 (E_RNA) where: Base-Base interactions energy: -471.383 where: short stacking energy: -200.412 Base-Backbone interact. energy: -0.566 local terms energy: -216.209127 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -649.553555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.553555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.553555 (E_RNA) where: Base-Base interactions energy: -439.237 where: short stacking energy: -196.608 Base-Backbone interact. energy: -0.121 local terms energy: -210.194715 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -630.507670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.507670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.507670 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -178.732 Base-Backbone interact. energy: -1.264 local terms energy: -213.488753 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -453.560088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.560088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.560088 (E_RNA) where: Base-Base interactions energy: -277.710 where: short stacking energy: -142.070 Base-Backbone interact. energy: 0.079 local terms energy: -175.929823 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -298.647399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.647399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.647399 (E_RNA) where: Base-Base interactions energy: -178.085 where: short stacking energy: -81.709 Base-Backbone interact. energy: 2.722 local terms energy: -123.284146 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: 2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -305.738238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.738238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.738238 (E_RNA) where: Base-Base interactions energy: -154.007 where: short stacking energy: -70.707 Base-Backbone interact. energy: -1.367 local terms energy: -150.364050 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -4.824 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: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -850.324664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.324664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.324664 (E_RNA) where: Base-Base interactions energy: -589.603 where: short stacking energy: -248.741 Base-Backbone interact. energy: -1.435 local terms energy: -259.287234 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -69.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -802.460189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.460189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.460189 (E_RNA) where: Base-Base interactions energy: -532.666 where: short stacking energy: -246.685 Base-Backbone interact. energy: 0.090 local terms energy: -269.884773 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -79.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -817.887871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.887871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.887871 (E_RNA) where: Base-Base interactions energy: -569.984 where: short stacking energy: -220.641 Base-Backbone interact. energy: -0.645 local terms energy: -247.258600 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -70.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -787.109606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.109606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.109606 (E_RNA) where: Base-Base interactions energy: -551.134 where: short stacking energy: -235.800 Base-Backbone interact. energy: 1.275 local terms energy: -237.250149 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -72.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -677.732701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.732701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.732701 (E_RNA) where: Base-Base interactions energy: -457.416 where: short stacking energy: -199.168 Base-Backbone interact. energy: -1.621 local terms energy: -218.696051 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -667.448673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.448673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.448673 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -199.084 Base-Backbone interact. energy: 0.063 local terms energy: -223.025670 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -613.946418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.946418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.946418 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -181.121 Base-Backbone interact. energy: 1.140 local terms energy: -193.391109 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -50.602 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -509.489849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.489849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.489849 (E_RNA) where: Base-Base interactions energy: -335.222 where: short stacking energy: -142.408 Base-Backbone interact. energy: 0.329 local terms energy: -174.597231 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -310.605103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.605103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.605103 (E_RNA) where: Base-Base interactions energy: -147.592 where: short stacking energy: -83.759 Base-Backbone interact. energy: -0.845 local terms energy: -162.168259 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -19.594 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -331.006285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.006285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.006285 (E_RNA) where: Base-Base interactions energy: -176.367 where: short stacking energy: -91.609 Base-Backbone interact. energy: 0.250 local terms energy: -154.889387 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -858.760644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.760644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.760644 (E_RNA) where: Base-Base interactions energy: -598.160 where: short stacking energy: -242.881 Base-Backbone interact. energy: -0.237 local terms energy: -260.362739 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -69.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -835.481123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.481123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.481123 (E_RNA) where: Base-Base interactions energy: -582.785 where: short stacking energy: -242.473 Base-Backbone interact. energy: -1.748 local terms energy: -250.947672 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -72.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -770.633907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.633907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.633907 (E_RNA) where: Base-Base interactions energy: -517.013 where: short stacking energy: -231.336 Base-Backbone interact. energy: -0.151 local terms energy: -253.469476 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -70.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -791.565320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.565320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.565320 (E_RNA) where: Base-Base interactions energy: -549.382 where: short stacking energy: -221.169 Base-Backbone interact. energy: -1.263 local terms energy: -240.920221 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -67.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -670.772237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.772237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.772237 (E_RNA) where: Base-Base interactions energy: -463.058 where: short stacking energy: -190.456 Base-Backbone interact. energy: -2.288 local terms energy: -205.426507 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -44.871 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: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -667.790454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.790454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.790454 (E_RNA) where: Base-Base interactions energy: -456.343 where: short stacking energy: -190.449 Base-Backbone interact. energy: 1.358 local terms energy: -212.805065 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -567.668504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.668504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.668504 (E_RNA) where: Base-Base interactions energy: -378.052 where: short stacking energy: -189.922 Base-Backbone interact. energy: 0.051 local terms energy: -189.667293 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -516.270819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.270819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.270819 (E_RNA) where: Base-Base interactions energy: -326.499 where: short stacking energy: -136.186 Base-Backbone interact. energy: 1.690 local terms energy: -191.462197 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -298.398174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.398174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.398174 (E_RNA) where: Base-Base interactions energy: -169.099 where: short stacking energy: -82.195 Base-Backbone interact. energy: -1.199 local terms energy: -128.099792 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -383.441194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.441194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.441194 (E_RNA) where: Base-Base interactions energy: -237.314 where: short stacking energy: -116.044 Base-Backbone interact. energy: -2.126 local terms energy: -144.001000 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -13.405 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: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -849.042199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.042199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.042199 (E_RNA) where: Base-Base interactions energy: -577.341 where: short stacking energy: -252.081 Base-Backbone interact. energy: -1.020 local terms energy: -270.681455 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -74.661 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: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -827.188630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.188630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.188630 (E_RNA) where: Base-Base interactions energy: -567.838 where: short stacking energy: -230.940 Base-Backbone interact. energy: -1.711 local terms energy: -257.640176 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -73.035 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: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -805.306715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.306715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.306715 (E_RNA) where: Base-Base interactions energy: -561.191 where: short stacking energy: -223.447 Base-Backbone interact. energy: -0.631 local terms energy: -243.484311 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -67.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -761.908593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.908593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.908593 (E_RNA) where: Base-Base interactions energy: -513.196 where: short stacking energy: -235.749 Base-Backbone interact. energy: 0.309 local terms energy: -249.022426 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -68.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -695.279843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.279843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.279843 (E_RNA) where: Base-Base interactions energy: -466.924 where: short stacking energy: -190.581 Base-Backbone interact. energy: -0.134 local terms energy: -228.221689 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -58.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -638.168798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.168798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.168798 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -178.842 Base-Backbone interact. energy: -0.987 local terms energy: -206.901737 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -45.934 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -532.296585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.296585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.296585 (E_RNA) where: Base-Base interactions energy: -341.048 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.406 local terms energy: -190.842533 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -39.990 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: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -512.729560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.729560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.729560 (E_RNA) where: Base-Base interactions energy: -343.265 where: short stacking energy: -141.272 Base-Backbone interact. energy: -0.974 local terms energy: -168.490424 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -374.880396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.880396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.880396 (E_RNA) where: Base-Base interactions energy: -213.469 where: short stacking energy: -105.630 Base-Backbone interact. energy: 2.080 local terms energy: -163.491811 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -353.299313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.299313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.299313 (E_RNA) where: Base-Base interactions energy: -202.461 where: short stacking energy: -87.900 Base-Backbone interact. energy: -1.718 local terms energy: -149.120435 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -829.430178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.430178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.430178 (E_RNA) where: Base-Base interactions energy: -581.595 where: short stacking energy: -250.411 Base-Backbone interact. energy: -0.762 local terms energy: -247.072815 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -65.790 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -796.610021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.610021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.610021 (E_RNA) where: Base-Base interactions energy: -549.231 where: short stacking energy: -226.912 Base-Backbone interact. energy: -0.980 local terms energy: -246.398583 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -65.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -803.812152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.812152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.812152 (E_RNA) where: Base-Base interactions energy: -548.744 where: short stacking energy: -220.578 Base-Backbone interact. energy: -3.429 local terms energy: -251.638667 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -67.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -717.131074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.131074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.131074 (E_RNA) where: Base-Base interactions energy: -469.564 where: short stacking energy: -217.834 Base-Backbone interact. energy: -0.894 local terms energy: -246.672675 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -742.039157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.039157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.039157 (E_RNA) where: Base-Base interactions energy: -509.714 where: short stacking energy: -230.864 Base-Backbone interact. energy: -1.218 local terms energy: -231.107284 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -69.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -690.667996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.667996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.667996 (E_RNA) where: Base-Base interactions energy: -463.817 where: short stacking energy: -204.097 Base-Backbone interact. energy: -2.129 local terms energy: -224.721883 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -58.134 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -502.043937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.043937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.043937 (E_RNA) where: Base-Base interactions energy: -310.477 where: short stacking energy: -144.292 Base-Backbone interact. energy: 4.587 local terms energy: -196.154018 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -556.677468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.677468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.677468 (E_RNA) where: Base-Base interactions energy: -357.068 where: short stacking energy: -167.641 Base-Backbone interact. energy: -1.002 local terms energy: -198.607053 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -47.814 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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -397.147437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.147437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.147437 (E_RNA) where: Base-Base interactions energy: -238.691 where: short stacking energy: -103.964 Base-Backbone interact. energy: -1.692 local terms energy: -156.764608 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -378.159986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.159986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.159986 (E_RNA) where: Base-Base interactions energy: -211.772 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.439 local terms energy: -165.948781 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -845.895922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.895922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.895922 (E_RNA) where: Base-Base interactions energy: -577.377 where: short stacking energy: -250.970 Base-Backbone interact. energy: -0.963 local terms energy: -267.556374 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -73.648 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: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -813.739329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.739329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.739329 (E_RNA) where: Base-Base interactions energy: -552.896 where: short stacking energy: -239.979 Base-Backbone interact. energy: -0.881 local terms energy: -259.963261 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -69.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -805.693275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.693275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.693275 (E_RNA) where: Base-Base interactions energy: -576.807 where: short stacking energy: -230.982 Base-Backbone interact. energy: -1.367 local terms energy: -227.519125 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -707.425943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.425943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.425943 (E_RNA) where: Base-Base interactions energy: -492.084 where: short stacking energy: -198.606 Base-Backbone interact. energy: 0.368 local terms energy: -215.710331 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -49.152 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: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -738.969298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.969298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.969298 (E_RNA) where: Base-Base interactions energy: -502.897 where: short stacking energy: -235.090 Base-Backbone interact. energy: -0.842 local terms energy: -235.230545 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -65.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -664.958009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.958009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.958009 (E_RNA) where: Base-Base interactions energy: -446.687 where: short stacking energy: -179.133 Base-Backbone interact. energy: -0.632 local terms energy: -217.638913 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -603.936162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.936162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.936162 (E_RNA) where: Base-Base interactions energy: -379.591 where: short stacking energy: -184.474 Base-Backbone interact. energy: -0.274 local terms energy: -224.071044 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -57.457 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -501.070546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.070546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.070546 (E_RNA) where: Base-Base interactions energy: -312.404 where: short stacking energy: -150.394 Base-Backbone interact. energy: -1.207 local terms energy: -187.459798 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -445.225725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.225725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.225725 (E_RNA) where: Base-Base interactions energy: -266.692 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.618 local terms energy: -177.915871 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -394.554035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.554035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.554035 (E_RNA) where: Base-Base interactions energy: -264.112 where: short stacking energy: -116.885 Base-Backbone interact. energy: 0.644 local terms energy: -131.085809 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -13.017 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: 377 Temperature: 0.900000 Total energy: -850.880148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.880148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.880148 (E_RNA) where: Base-Base interactions energy: -601.731 where: short stacking energy: -251.359 Base-Backbone interact. energy: 0.132 local terms energy: -249.280303 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -69.046 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: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -825.221372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.221372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.221372 (E_RNA) where: Base-Base interactions energy: -581.450 where: short stacking energy: -251.995 Base-Backbone interact. energy: -1.234 local terms energy: -242.537309 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -72.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -806.976531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.976531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.976531 (E_RNA) where: Base-Base interactions energy: -569.084 where: short stacking energy: -234.766 Base-Backbone interact. energy: -2.944 local terms energy: -234.948186 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -64.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -747.718276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.718276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.718276 (E_RNA) where: Base-Base interactions energy: -504.785 where: short stacking energy: -226.320 Base-Backbone interact. energy: -1.954 local terms energy: -240.979654 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -68.689 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -714.641531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.641531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.641531 (E_RNA) where: Base-Base interactions energy: -507.018 where: short stacking energy: -209.650 Base-Backbone interact. energy: -1.810 local terms energy: -205.814433 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -51.016 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: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -656.508714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.508714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.508714 (E_RNA) where: Base-Base interactions energy: -445.761 where: short stacking energy: -189.034 Base-Backbone interact. energy: 0.515 local terms energy: -211.262749 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -641.211187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.211187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.211187 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -194.029 Base-Backbone interact. energy: 2.919 local terms energy: -225.310530 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -525.725104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.725104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.725104 (E_RNA) where: Base-Base interactions energy: -325.356 where: short stacking energy: -144.046 Base-Backbone interact. energy: -1.469 local terms energy: -198.899689 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -418.295999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.295999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.295999 (E_RNA) where: Base-Base interactions energy: -257.347 where: short stacking energy: -129.860 Base-Backbone interact. energy: 2.582 local terms energy: -163.531616 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -16.244 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: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -347.864470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.864470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.864470 (E_RNA) where: Base-Base interactions energy: -215.874 where: short stacking energy: -114.083 Base-Backbone interact. energy: -0.480 local terms energy: -131.509933 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -837.019408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.019408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.019408 (E_RNA) where: Base-Base interactions energy: -580.938 where: short stacking energy: -250.814 Base-Backbone interact. energy: -0.108 local terms energy: -255.972679 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -35.301 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -826.475061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.475061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.475061 (E_RNA) where: Base-Base interactions energy: -566.140 where: short stacking energy: -244.723 Base-Backbone interact. energy: -0.989 local terms energy: -259.346498 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -78.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -805.883522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.883522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.883522 (E_RNA) where: Base-Base interactions energy: -554.846 where: short stacking energy: -221.844 Base-Backbone interact. energy: -0.917 local terms energy: -250.120527 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -64.239 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: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -762.224945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.224945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.224945 (E_RNA) where: Base-Base interactions energy: -516.880 where: short stacking energy: -237.842 Base-Backbone interact. energy: -0.651 local terms energy: -244.694412 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -66.234 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: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -697.985123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.985123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.985123 (E_RNA) where: Base-Base interactions energy: -499.627 where: short stacking energy: -198.022 Base-Backbone interact. energy: -0.076 local terms energy: -198.282666 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -55.023 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -645.842594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.842594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.842594 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -189.803 Base-Backbone interact. energy: -0.964 local terms energy: -208.264422 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -529.013368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.013368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.013368 (E_RNA) where: Base-Base interactions energy: -356.059 where: short stacking energy: -151.792 Base-Backbone interact. energy: 0.566 local terms energy: -173.521011 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -583.356581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356581 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -158.248 Base-Backbone interact. energy: 0.602 local terms energy: -202.634536 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -45.399 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: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -478.506188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.506188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.506188 (E_RNA) where: Base-Base interactions energy: -309.564 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.800 local terms energy: -168.141765 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -348.772205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.772205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.772205 (E_RNA) where: Base-Base interactions energy: -178.070 where: short stacking energy: -92.478 Base-Backbone interact. energy: -1.222 local terms energy: -169.480272 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -839.577158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.577158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.577158 (E_RNA) where: Base-Base interactions energy: -567.132 where: short stacking energy: -244.358 Base-Backbone interact. energy: -1.024 local terms energy: -271.421140 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -74.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -817.297582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.297582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.297582 (E_RNA) where: Base-Base interactions energy: -578.896 where: short stacking energy: -214.827 Base-Backbone interact. energy: -1.779 local terms energy: -236.622840 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -58.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -822.268863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.268863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.268863 (E_RNA) where: Base-Base interactions energy: -586.867 where: short stacking energy: -245.532 Base-Backbone interact. energy: -0.798 local terms energy: -234.603996 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -74.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -746.572332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.572332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.572332 (E_RNA) where: Base-Base interactions energy: -515.507 where: short stacking energy: -237.538 Base-Backbone interact. energy: 1.461 local terms energy: -232.525710 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -74.027 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: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -703.716987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.716987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.716987 (E_RNA) where: Base-Base interactions energy: -473.888 where: short stacking energy: -222.172 Base-Backbone interact. energy: -1.050 local terms energy: -228.778702 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -64.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -653.342633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.342633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.342633 (E_RNA) where: Base-Base interactions energy: -448.995 where: short stacking energy: -178.352 Base-Backbone interact. energy: -0.222 local terms energy: -204.126236 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -36.942 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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -571.700813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.700813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.700813 (E_RNA) where: Base-Base interactions energy: -367.933 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.549 local terms energy: -203.218673 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -600.505725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.505725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.505725 (E_RNA) where: Base-Base interactions energy: -402.934 where: short stacking energy: -157.493 Base-Backbone interact. energy: 0.317 local terms energy: -197.888292 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -44.326 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: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -443.714139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.714139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.714139 (E_RNA) where: Base-Base interactions energy: -275.210 where: short stacking energy: -120.919 Base-Backbone interact. energy: -1.143 local terms energy: -167.361619 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -21.664 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: 379 Temperature: 1.350000 Total energy: -385.131352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.131352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.131352 (E_RNA) where: Base-Base interactions energy: -210.541 where: short stacking energy: -105.217 Base-Backbone interact. energy: 2.717 local terms energy: -177.307213 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -28.160 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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -847.145295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.145295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.145295 (E_RNA) where: Base-Base interactions energy: -590.579 where: short stacking energy: -245.932 Base-Backbone interact. energy: -0.424 local terms energy: -256.142305 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -72.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -826.666498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.666498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.666498 (E_RNA) where: Base-Base interactions energy: -574.868 where: short stacking energy: -226.506 Base-Backbone interact. energy: -0.560 local terms energy: -251.239371 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -39.405 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: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -806.198217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.198217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.198217 (E_RNA) where: Base-Base interactions energy: -548.942 where: short stacking energy: -240.714 Base-Backbone interact. energy: -1.383 local terms energy: -255.873555 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -70.768 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -746.823376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.823376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.823376 (E_RNA) where: Base-Base interactions energy: -498.729 where: short stacking energy: -217.270 Base-Backbone interact. energy: -0.944 local terms energy: -247.150073 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -62.220 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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -680.569617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.569617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.569617 (E_RNA) where: Base-Base interactions energy: -468.109 where: short stacking energy: -179.614 Base-Backbone interact. energy: 2.965 local terms energy: -215.426001 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -651.627563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.627563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.627563 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -181.100 Base-Backbone interact. energy: -0.351 local terms energy: -219.988592 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -569.905305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.905305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.905305 (E_RNA) where: Base-Base interactions energy: -359.260 where: short stacking energy: -142.819 Base-Backbone interact. energy: -0.524 local terms energy: -210.121147 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -41.120 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: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -540.127430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.127430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.127430 (E_RNA) where: Base-Base interactions energy: -349.096 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.197 local terms energy: -190.834026 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -472.179888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.179888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.179888 (E_RNA) where: Base-Base interactions energy: -292.346 where: short stacking energy: -113.695 Base-Backbone interact. energy: -1.152 local terms energy: -178.682208 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -359.149222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.149222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.149222 (E_RNA) where: Base-Base interactions energy: -212.587 where: short stacking energy: -122.094 Base-Backbone interact. energy: 1.212 local terms energy: -147.773607 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -849.206036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.206036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.206036 (E_RNA) where: Base-Base interactions energy: -593.231 where: short stacking energy: -262.658 Base-Backbone interact. energy: -0.826 local terms energy: -255.148503 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -75.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -812.552512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.552512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.552512 (E_RNA) where: Base-Base interactions energy: -560.813 where: short stacking energy: -235.405 Base-Backbone interact. energy: -1.574 local terms energy: -250.166074 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -66.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -814.822361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.822361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.822361 (E_RNA) where: Base-Base interactions energy: -573.533 where: short stacking energy: -232.992 Base-Backbone interact. energy: -0.886 local terms energy: -240.402904 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -34.167 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: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -748.188994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.188994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.188994 (E_RNA) where: Base-Base interactions energy: -497.483 where: short stacking energy: -232.130 Base-Backbone interact. energy: -0.712 local terms energy: -249.993938 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -73.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -683.756181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.756181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.756181 (E_RNA) where: Base-Base interactions energy: -467.065 where: short stacking energy: -192.748 Base-Backbone interact. energy: -0.233 local terms energy: -216.457815 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -631.215303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.215303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.215303 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -184.599 Base-Backbone interact. energy: -2.065 local terms energy: -198.013092 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -581.880609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.880609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.880609 (E_RNA) where: Base-Base interactions energy: -388.520 where: short stacking energy: -175.271 Base-Backbone interact. energy: -1.484 local terms energy: -191.875920 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -45.455 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: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -515.249422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.249422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.249422 (E_RNA) where: Base-Base interactions energy: -337.491 where: short stacking energy: -141.863 Base-Backbone interact. energy: -1.823 local terms energy: -175.934569 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -403.407973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.407973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.407973 (E_RNA) where: Base-Base interactions energy: -249.017 where: short stacking energy: -111.084 Base-Backbone interact. energy: -2.090 local terms energy: -152.300581 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -375.340942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.340942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.340942 (E_RNA) where: Base-Base interactions energy: -219.296 where: short stacking energy: -105.088 Base-Backbone interact. energy: -0.742 local terms energy: -155.303068 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -14.478 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: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -857.612133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.612133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.612133 (E_RNA) where: Base-Base interactions energy: -592.411 where: short stacking energy: -251.298 Base-Backbone interact. energy: -0.936 local terms energy: -264.265063 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -78.611 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: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -803.049121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.049121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.049121 (E_RNA) where: Base-Base interactions energy: -556.602 where: short stacking energy: -249.124 Base-Backbone interact. energy: 1.608 local terms energy: -248.055023 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -72.120 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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -787.616857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.616857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.616857 (E_RNA) where: Base-Base interactions energy: -523.648 where: short stacking energy: -247.636 Base-Backbone interact. energy: 1.435 local terms energy: -265.404044 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -79.765 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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -802.256872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.256872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.256872 (E_RNA) where: Base-Base interactions energy: -558.427 where: short stacking energy: -244.835 Base-Backbone interact. energy: 2.188 local terms energy: -246.017468 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -68.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -704.227274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.227274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.227274 (E_RNA) where: Base-Base interactions energy: -484.803 where: short stacking energy: -200.498 Base-Backbone interact. energy: -0.329 local terms energy: -219.095190 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -649.184363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.184363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.184363 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -185.989 Base-Backbone interact. energy: -0.780 local terms energy: -208.456743 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -45.377 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: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -611.509063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.509063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.509063 (E_RNA) where: Base-Base interactions energy: -418.330 where: short stacking energy: -180.319 Base-Backbone interact. energy: -0.334 local terms energy: -192.845983 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -545.801064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.801064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.801064 (E_RNA) where: Base-Base interactions energy: -362.267 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.553 local terms energy: -182.981217 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -378.652278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.652278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.652278 (E_RNA) where: Base-Base interactions energy: -221.250 where: short stacking energy: -114.448 Base-Backbone interact. energy: -2.585 local terms energy: -154.817022 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -388.134246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.134246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.134246 (E_RNA) where: Base-Base interactions energy: -221.536 where: short stacking energy: -103.230 Base-Backbone interact. energy: -3.775 local terms energy: -162.823244 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -14.926 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: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -847.373834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.373834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.373834 (E_RNA) where: Base-Base interactions energy: -584.016 where: short stacking energy: -259.004 Base-Backbone interact. energy: -1.171 local terms energy: -262.187639 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -73.457 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -800.722781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.722781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.722781 (E_RNA) where: Base-Base interactions energy: -542.803 where: short stacking energy: -254.913 Base-Backbone interact. energy: -0.843 local terms energy: -257.076682 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -71.630 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: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -784.811764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.811764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.811764 (E_RNA) where: Base-Base interactions energy: -535.146 where: short stacking energy: -229.910 Base-Backbone interact. energy: 0.813 local terms energy: -250.478503 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -74.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -793.070947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.070947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.070947 (E_RNA) where: Base-Base interactions energy: -561.468 where: short stacking energy: -216.817 Base-Backbone interact. energy: -0.043 local terms energy: -231.559987 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -62.047 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -702.891761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.891761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.891761 (E_RNA) where: Base-Base interactions energy: -480.980 where: short stacking energy: -197.957 Base-Backbone interact. energy: -1.674 local terms energy: -220.238418 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -53.586 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: 383 Temperature: 1.150000 Total energy: -650.966987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.966987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.966987 (E_RNA) where: Base-Base interactions energy: -445.073 where: short stacking energy: -201.404 Base-Backbone interact. energy: -0.935 local terms energy: -204.958975 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -600.147609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.147609 (E_RNA) where: Base-Base interactions energy: -397.819 where: short stacking energy: -173.981 Base-Backbone interact. energy: 1.031 local terms energy: -203.360018 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -49.512 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: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -495.886472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.886472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.886472 (E_RNA) where: Base-Base interactions energy: -313.361 where: short stacking energy: -140.392 Base-Backbone interact. energy: -0.286 local terms energy: -182.239437 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -411.788013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.788013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.788013 (E_RNA) where: Base-Base interactions energy: -253.704 where: short stacking energy: -139.972 Base-Backbone interact. energy: -1.261 local terms energy: -156.823408 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -32.787 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: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -333.439105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.439105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.439105 (E_RNA) where: Base-Base interactions energy: -189.363 where: short stacking energy: -102.055 Base-Backbone interact. energy: -1.125 local terms energy: -142.951067 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -857.962124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.962124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.962124 (E_RNA) where: Base-Base interactions energy: -594.320 where: short stacking energy: -246.416 Base-Backbone interact. energy: -0.656 local terms energy: -262.986705 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -74.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -779.087891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.087891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.087891 (E_RNA) where: Base-Base interactions energy: -546.837 where: short stacking energy: -264.169 Base-Backbone interact. energy: -0.297 local terms energy: -231.953584 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -70.108 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -762.740860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.740860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.740860 (E_RNA) where: Base-Base interactions energy: -536.011 where: short stacking energy: -210.100 Base-Backbone interact. energy: -1.806 local terms energy: -224.923924 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -57.039 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: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -788.891499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.891499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.891499 (E_RNA) where: Base-Base interactions energy: -547.071 where: short stacking energy: -222.511 Base-Backbone interact. energy: 0.568 local terms energy: -242.387915 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -66.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -677.515893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.515893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.515893 (E_RNA) where: Base-Base interactions energy: -461.129 where: short stacking energy: -207.783 Base-Backbone interact. energy: -0.775 local terms energy: -215.612381 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -673.708951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.708951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.708951 (E_RNA) where: Base-Base interactions energy: -464.968 where: short stacking energy: -193.758 Base-Backbone interact. energy: -2.117 local terms energy: -206.624048 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -640.569592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.569592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.569592 (E_RNA) where: Base-Base interactions energy: -424.126 where: short stacking energy: -192.505 Base-Backbone interact. energy: 0.405 local terms energy: -216.848165 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -56.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -499.889872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.889872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.889872 (E_RNA) where: Base-Base interactions energy: -324.028 where: short stacking energy: -149.788 Base-Backbone interact. energy: -1.437 local terms energy: -174.424742 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -410.850337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.850337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.850337 (E_RNA) where: Base-Base interactions energy: -237.164 where: short stacking energy: -109.661 Base-Backbone interact. energy: -0.387 local terms energy: -173.298667 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -269.924840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.924840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.924840 (E_RNA) where: Base-Base interactions energy: -133.567 where: short stacking energy: -74.334 Base-Backbone interact. energy: -0.593 local terms energy: -135.765588 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: 8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -857.124620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.124620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.124620 (E_RNA) where: Base-Base interactions energy: -590.546 where: short stacking energy: -258.742 Base-Backbone interact. energy: 1.341 local terms energy: -267.919156 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -74.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -772.797041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.797041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.797041 (E_RNA) where: Base-Base interactions energy: -524.931 where: short stacking energy: -214.512 Base-Backbone interact. energy: -0.847 local terms energy: -247.019028 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -63.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -781.807852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.807852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.807852 (E_RNA) where: Base-Base interactions energy: -529.301 where: short stacking energy: -244.768 Base-Backbone interact. energy: -0.103 local terms energy: -252.404093 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -77.125 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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -770.818489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.818489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.818489 (E_RNA) where: Base-Base interactions energy: -516.108 where: short stacking energy: -235.320 Base-Backbone interact. energy: -0.482 local terms energy: -254.228554 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -68.246 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -713.181397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.181397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.181397 (E_RNA) where: Base-Base interactions energy: -472.877 where: short stacking energy: -208.591 Base-Backbone interact. energy: -0.875 local terms energy: -239.429799 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -677.608574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.608574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.608574 (E_RNA) where: Base-Base interactions energy: -462.592 where: short stacking energy: -183.700 Base-Backbone interact. energy: -0.949 local terms energy: -214.067880 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -55.280 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: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -634.458466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.458466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.458466 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -180.585 Base-Backbone interact. energy: -1.794 local terms energy: -207.942332 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -524.611271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.611271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.611271 (E_RNA) where: Base-Base interactions energy: -342.031 where: short stacking energy: -152.260 Base-Backbone interact. energy: 0.458 local terms energy: -183.038643 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -398.279193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.279193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.279193 (E_RNA) where: Base-Base interactions energy: -243.241 where: short stacking energy: -107.814 Base-Backbone interact. energy: -0.695 local terms energy: -154.343103 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -289.075120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.075120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.075120 (E_RNA) where: Base-Base interactions energy: -143.664 where: short stacking energy: -67.779 Base-Backbone interact. energy: -0.555 local terms energy: -144.855813 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -23.546 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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -853.406492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.406492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.406492 (E_RNA) where: Base-Base interactions energy: -599.375 where: short stacking energy: -252.492 Base-Backbone interact. energy: -0.706 local terms energy: -253.325488 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -71.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -814.532808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.532808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.532808 (E_RNA) where: Base-Base interactions energy: -558.509 where: short stacking energy: -231.970 Base-Backbone interact. energy: -1.709 local terms energy: -254.315558 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -796.388883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.388883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.388883 (E_RNA) where: Base-Base interactions energy: -554.887 where: short stacking energy: -220.132 Base-Backbone interact. energy: 1.479 local terms energy: -242.980322 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -68.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -744.735103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.735103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.735103 (E_RNA) where: Base-Base interactions energy: -497.770 where: short stacking energy: -226.068 Base-Backbone interact. energy: -0.234 local terms energy: -246.731419 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -72.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -708.501331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.501331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.501331 (E_RNA) where: Base-Base interactions energy: -485.049 where: short stacking energy: -207.435 Base-Backbone interact. energy: -0.240 local terms energy: -223.212559 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -55.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -655.928404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.928404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.928404 (E_RNA) where: Base-Base interactions energy: -444.731 where: short stacking energy: -183.641 Base-Backbone interact. energy: 0.137 local terms energy: -211.333973 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.940 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: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -650.820334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.820334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.820334 (E_RNA) where: Base-Base interactions energy: -446.817 where: short stacking energy: -201.867 Base-Backbone interact. energy: -0.963 local terms energy: -203.040181 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -567.967317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.967317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.967317 (E_RNA) where: Base-Base interactions energy: -371.654 where: short stacking energy: -159.289 Base-Backbone interact. energy: 0.159 local terms energy: -196.471690 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -35.067 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: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -410.263609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.263609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.263609 (E_RNA) where: Base-Base interactions energy: -262.805 where: short stacking energy: -125.127 Base-Backbone interact. energy: -0.851 local terms energy: -146.608165 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -274.290870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.290870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.290870 (E_RNA) where: Base-Base interactions energy: -144.860 where: short stacking energy: -66.981 Base-Backbone interact. energy: -0.827 local terms energy: -128.603967 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: 5.380 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: 387 Temperature: 0.900000 Total energy: -855.296500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.296500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.296500 (E_RNA) where: Base-Base interactions energy: -586.666 where: short stacking energy: -246.044 Base-Backbone interact. energy: -0.134 local terms energy: -268.496013 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -74.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -823.777377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.777377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.777377 (E_RNA) where: Base-Base interactions energy: -576.917 where: short stacking energy: -251.271 Base-Backbone interact. energy: -0.777 local terms energy: -246.083796 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -77.213 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: 387 Temperature: 1.000000 Total energy: -806.706766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.706766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.706766 (E_RNA) where: Base-Base interactions energy: -561.830 where: short stacking energy: -228.271 Base-Backbone interact. energy: -0.806 local terms energy: -244.071309 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -721.792163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.792163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.792163 (E_RNA) where: Base-Base interactions energy: -495.069 where: short stacking energy: -209.452 Base-Backbone interact. energy: -3.016 local terms energy: -223.707275 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -55.523 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: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -747.852614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.852614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.852614 (E_RNA) where: Base-Base interactions energy: -505.493 where: short stacking energy: -220.949 Base-Backbone interact. energy: -1.441 local terms energy: -240.918688 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -66.198 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: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -690.322492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.322492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.322492 (E_RNA) where: Base-Base interactions energy: -485.587 where: short stacking energy: -195.804 Base-Backbone interact. energy: 1.506 local terms energy: -206.241102 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -651.989016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.989016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.989016 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -192.075 Base-Backbone interact. energy: 0.662 local terms energy: -221.270970 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -557.775877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.775877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.775877 (E_RNA) where: Base-Base interactions energy: -362.939 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.625 local terms energy: -194.211617 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -443.158785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.158785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.158785 (E_RNA) where: Base-Base interactions energy: -264.876 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.878 local terms energy: -177.404592 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -315.322825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.322825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.322825 (E_RNA) where: Base-Base interactions energy: -171.556 where: short stacking energy: -90.932 Base-Backbone interact. energy: 0.714 local terms energy: -144.481286 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -850.565443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.565443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.565443 (E_RNA) where: Base-Base interactions energy: -604.942 where: short stacking energy: -269.372 Base-Backbone interact. energy: -0.541 local terms energy: -245.082237 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -74.146 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: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -832.178550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.178550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.178550 (E_RNA) where: Base-Base interactions energy: -570.972 where: short stacking energy: -242.910 Base-Backbone interact. energy: -0.445 local terms energy: -260.761462 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -68.216 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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -727.344555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.344555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.344555 (E_RNA) where: Base-Base interactions energy: -496.994 where: short stacking energy: -209.660 Base-Backbone interact. energy: -0.215 local terms energy: -230.135381 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -777.543479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.543479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.543479 (E_RNA) where: Base-Base interactions energy: -538.788 where: short stacking energy: -222.062 Base-Backbone interact. energy: -0.290 local terms energy: -238.465943 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -67.280 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: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -761.302415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.302415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.302415 (E_RNA) where: Base-Base interactions energy: -519.745 where: short stacking energy: -244.048 Base-Backbone interact. energy: -0.025 local terms energy: -241.532883 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -77.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -669.556104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.556104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.556104 (E_RNA) where: Base-Base interactions energy: -462.259 where: short stacking energy: -198.621 Base-Backbone interact. energy: -0.873 local terms energy: -206.423605 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -644.370451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.370451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.370451 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -184.919 Base-Backbone interact. energy: -0.576 local terms energy: -219.289649 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -563.167826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167826 (E_RNA) where: Base-Base interactions energy: -367.861 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.110 local terms energy: -195.196365 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -400.836641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.836641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.836641 (E_RNA) where: Base-Base interactions energy: -230.074 where: short stacking energy: -106.799 Base-Backbone interact. energy: 1.911 local terms energy: -172.673394 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -304.403729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.403729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.403729 (E_RNA) where: Base-Base interactions energy: -167.185 where: short stacking energy: -87.314 Base-Backbone interact. energy: 2.135 local terms energy: -139.353856 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -838.544887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.544887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.544887 (E_RNA) where: Base-Base interactions energy: -582.081 where: short stacking energy: -246.942 Base-Backbone interact. energy: -0.381 local terms energy: -256.082650 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -69.739 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -813.930357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.930357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.930357 (E_RNA) where: Base-Base interactions energy: -574.483 where: short stacking energy: -238.678 Base-Backbone interact. energy: -0.329 local terms energy: -239.118373 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -63.492 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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -751.424348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.424348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.424348 (E_RNA) where: Base-Base interactions energy: -512.132 where: short stacking energy: -232.241 Base-Backbone interact. energy: -2.146 local terms energy: -237.147157 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -62.825 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: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -767.463675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.463675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.463675 (E_RNA) where: Base-Base interactions energy: -524.386 where: short stacking energy: -214.978 Base-Backbone interact. energy: -1.570 local terms energy: -241.508432 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -746.407729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.407729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.407729 (E_RNA) where: Base-Base interactions energy: -506.254 where: short stacking energy: -243.259 Base-Backbone interact. energy: -1.287 local terms energy: -238.866945 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -72.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -651.797265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.797265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.797265 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -173.725 Base-Backbone interact. energy: -0.478 local terms energy: -220.779683 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -51.938 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: 389 Temperature: 1.200000 Total energy: -649.984570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.984570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.984570 (E_RNA) where: Base-Base interactions energy: -442.327 where: short stacking energy: -193.772 Base-Backbone interact. energy: 5.027 local terms energy: -212.685173 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -549.500379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.500379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500379 (E_RNA) where: Base-Base interactions energy: -340.299 where: short stacking energy: -154.376 Base-Backbone interact. energy: -1.020 local terms energy: -208.181620 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -40.689 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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -388.323448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.323448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.323448 (E_RNA) where: Base-Base interactions energy: -221.229 where: short stacking energy: -109.626 Base-Backbone interact. energy: 1.605 local terms energy: -168.699526 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -360.297807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.297807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.297807 (E_RNA) where: Base-Base interactions energy: -193.789 where: short stacking energy: -116.787 Base-Backbone interact. energy: 1.183 local terms energy: -167.691926 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -850.931970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.931970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.931970 (E_RNA) where: Base-Base interactions energy: -591.641 where: short stacking energy: -265.774 Base-Backbone interact. energy: -0.623 local terms energy: -258.667054 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -74.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -818.290061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.290061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.290061 (E_RNA) where: Base-Base interactions energy: -566.397 where: short stacking energy: -236.913 Base-Backbone interact. energy: 0.010 local terms energy: -251.902524 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -72.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -791.098270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.098270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.098270 (E_RNA) where: Base-Base interactions energy: -544.163 where: short stacking energy: -211.197 Base-Backbone interact. energy: -0.268 local terms energy: -246.666910 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -714.464627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.464627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.464627 (E_RNA) where: Base-Base interactions energy: -486.829 where: short stacking energy: -209.245 Base-Backbone interact. energy: -0.758 local terms energy: -226.877827 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -59.344 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: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -743.999421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.999421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.999421 (E_RNA) where: Base-Base interactions energy: -505.172 where: short stacking energy: -246.506 Base-Backbone interact. energy: -1.124 local terms energy: -237.703096 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -72.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -670.973648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.973648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.973648 (E_RNA) where: Base-Base interactions energy: -472.527 where: short stacking energy: -192.818 Base-Backbone interact. energy: 2.966 local terms energy: -201.412089 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -55.830 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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -655.794278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.794278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.794278 (E_RNA) where: Base-Base interactions energy: -444.541 where: short stacking energy: -187.301 Base-Backbone interact. energy: -1.368 local terms energy: -209.884739 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -547.308535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.308535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.308535 (E_RNA) where: Base-Base interactions energy: -373.064 where: short stacking energy: -145.249 Base-Backbone interact. energy: -0.558 local terms energy: -173.686878 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -376.314275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.314275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.314275 (E_RNA) where: Base-Base interactions energy: -220.124 where: short stacking energy: -107.880 Base-Backbone interact. energy: -0.580 local terms energy: -155.610099 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -323.926175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.926175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.926175 (E_RNA) where: Base-Base interactions energy: -169.445 where: short stacking energy: -93.585 Base-Backbone interact. energy: -0.519 local terms energy: -153.961714 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -835.799156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.799156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.799156 (E_RNA) where: Base-Base interactions energy: -571.441 where: short stacking energy: -261.589 Base-Backbone interact. energy: -0.913 local terms energy: -263.445691 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -80.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -820.302372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.302372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.302372 (E_RNA) where: Base-Base interactions energy: -561.430 where: short stacking energy: -254.283 Base-Backbone interact. energy: -0.489 local terms energy: -258.384215 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -73.124 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: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -782.423610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.423610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.423610 (E_RNA) where: Base-Base interactions energy: -542.657 where: short stacking energy: -219.915 Base-Backbone interact. energy: -0.667 local terms energy: -239.099788 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -61.975 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -714.232350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.232350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.232350 (E_RNA) where: Base-Base interactions energy: -496.009 where: short stacking energy: -212.296 Base-Backbone interact. energy: -0.088 local terms energy: -218.136078 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -713.968357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.968357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.968357 (E_RNA) where: Base-Base interactions energy: -481.812 where: short stacking energy: -210.083 Base-Backbone interact. energy: -0.537 local terms energy: -231.618687 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -677.831308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.831308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.831308 (E_RNA) where: Base-Base interactions energy: -471.444 where: short stacking energy: -202.267 Base-Backbone interact. energy: -1.113 local terms energy: -205.274525 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -55.922 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -626.355176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.355176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.355176 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -176.667 Base-Backbone interact. energy: -1.372 local terms energy: -204.541825 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -49.346 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: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -515.744623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.744623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.744623 (E_RNA) where: Base-Base interactions energy: -342.625 where: short stacking energy: -123.315 Base-Backbone interact. energy: 2.815 local terms energy: -175.933887 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -431.438327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.438327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.438327 (E_RNA) where: Base-Base interactions energy: -268.131 where: short stacking energy: -129.715 Base-Backbone interact. energy: -0.332 local terms energy: -162.974993 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -16.362 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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -296.150226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.150226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.150226 (E_RNA) where: Base-Base interactions energy: -139.551 where: short stacking energy: -78.629 Base-Backbone interact. energy: 2.173 local terms energy: -158.772601 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -7.076 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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -847.814331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.814331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.814331 (E_RNA) where: Base-Base interactions energy: -591.326 where: short stacking energy: -259.488 Base-Backbone interact. energy: -0.985 local terms energy: -255.503522 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -77.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -825.696848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.696848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.696848 (E_RNA) where: Base-Base interactions energy: -567.038 where: short stacking energy: -244.882 Base-Backbone interact. energy: -0.960 local terms energy: -257.698415 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -75.772 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: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -768.600506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.600506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.600506 (E_RNA) where: Base-Base interactions energy: -542.111 where: short stacking energy: -211.315 Base-Backbone interact. energy: -0.731 local terms energy: -225.757942 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -60.665 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: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -710.211912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.211912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.211912 (E_RNA) where: Base-Base interactions energy: -488.908 where: short stacking energy: -225.527 Base-Backbone interact. energy: -0.939 local terms energy: -220.365199 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -681.400123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.400123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.400123 (E_RNA) where: Base-Base interactions energy: -455.170 where: short stacking energy: -205.646 Base-Backbone interact. energy: -0.020 local terms energy: -226.209997 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -733.921020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.921020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.921020 (E_RNA) where: Base-Base interactions energy: -500.517 where: short stacking energy: -234.521 Base-Backbone interact. energy: -0.478 local terms energy: -232.925632 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -71.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -631.174237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.174237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.174237 (E_RNA) where: Base-Base interactions energy: -426.915 where: short stacking energy: -179.003 Base-Backbone interact. energy: -1.695 local terms energy: -202.564175 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -475.888809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.888809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.888809 (E_RNA) where: Base-Base interactions energy: -303.376 where: short stacking energy: -134.455 Base-Backbone interact. energy: -0.249 local terms energy: -172.263651 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -409.672314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.672314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.672314 (E_RNA) where: Base-Base interactions energy: -246.028 where: short stacking energy: -108.226 Base-Backbone interact. energy: 2.835 local terms energy: -166.478557 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -26.819 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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -312.805638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.805638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.805638 (E_RNA) where: Base-Base interactions energy: -162.367 where: short stacking energy: -88.603 Base-Backbone interact. energy: 3.287 local terms energy: -153.726372 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -845.820904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.820904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.820904 (E_RNA) where: Base-Base interactions energy: -586.676 where: short stacking energy: -253.348 Base-Backbone interact. energy: -0.083 local terms energy: -259.062015 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -73.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -817.320366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.320366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.320366 (E_RNA) where: Base-Base interactions energy: -551.165 where: short stacking energy: -246.773 Base-Backbone interact. energy: 1.389 local terms energy: -267.544051 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -79.120 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -772.479529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.479529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.479529 (E_RNA) where: Base-Base interactions energy: -531.634 where: short stacking energy: -219.840 Base-Backbone interact. energy: 0.587 local terms energy: -241.432311 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -65.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -719.832174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.832174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.832174 (E_RNA) where: Base-Base interactions energy: -485.439 where: short stacking energy: -213.544 Base-Backbone interact. energy: -1.509 local terms energy: -232.884478 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -61.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -688.847865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.847865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.847865 (E_RNA) where: Base-Base interactions energy: -470.833 where: short stacking energy: -201.619 Base-Backbone interact. energy: -0.136 local terms energy: -217.878465 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -49.390 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: 393 Temperature: 1.150000 Total energy: -664.580448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.580448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.580448 (E_RNA) where: Base-Base interactions energy: -449.361 where: short stacking energy: -206.091 Base-Backbone interact. energy: 2.548 local terms energy: -217.768138 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -687.654165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.654165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.654165 (E_RNA) where: Base-Base interactions energy: -465.790 where: short stacking energy: -196.254 Base-Backbone interact. energy: -1.419 local terms energy: -220.445160 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -470.007841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.007841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.007841 (E_RNA) where: Base-Base interactions energy: -299.613 where: short stacking energy: -128.948 Base-Backbone interact. energy: -1.442 local terms energy: -168.953201 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -29.838 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: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -385.810551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.810551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.810551 (E_RNA) where: Base-Base interactions energy: -237.609 where: short stacking energy: -112.234 Base-Backbone interact. energy: 6.147 local terms energy: -154.347866 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -297.628964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.628964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.628964 (E_RNA) where: Base-Base interactions energy: -147.720 where: short stacking energy: -71.752 Base-Backbone interact. energy: -1.132 local terms energy: -148.777424 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -3.018 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: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -844.411966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.411966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.411966 (E_RNA) where: Base-Base interactions energy: -577.335 where: short stacking energy: -253.554 Base-Backbone interact. energy: -0.953 local terms energy: -266.124121 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -40.800 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: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -840.636993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.636993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.636993 (E_RNA) where: Base-Base interactions energy: -571.617 where: short stacking energy: -237.974 Base-Backbone interact. energy: -0.772 local terms energy: -268.248969 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -75.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -775.654142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.654142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.654142 (E_RNA) where: Base-Base interactions energy: -528.398 where: short stacking energy: -220.107 Base-Backbone interact. energy: -0.960 local terms energy: -246.295941 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -736.095979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.095979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.095979 (E_RNA) where: Base-Base interactions energy: -495.600 where: short stacking energy: -202.634 Base-Backbone interact. energy: -1.429 local terms energy: -239.066800 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -692.249762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.249762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.249762 (E_RNA) where: Base-Base interactions energy: -476.454 where: short stacking energy: -198.739 Base-Backbone interact. energy: -1.741 local terms energy: -214.054898 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -55.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -676.900108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.900108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.900108 (E_RNA) where: Base-Base interactions energy: -448.789 where: short stacking energy: -193.520 Base-Backbone interact. energy: -0.006 local terms energy: -228.105223 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -61.572 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: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -660.484020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.484020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.484020 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -180.822 Base-Backbone interact. energy: 0.921 local terms energy: -234.076099 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -56.463 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: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -496.098843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.098843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.098843 (E_RNA) where: Base-Base interactions energy: -331.633 where: short stacking energy: -135.461 Base-Backbone interact. energy: -1.661 local terms energy: -162.805086 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -26.327 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -374.397924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.397924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.397924 (E_RNA) where: Base-Base interactions energy: -205.697 where: short stacking energy: -102.963 Base-Backbone interact. energy: -1.477 local terms energy: -167.223339 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -306.425618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.425618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.425618 (E_RNA) where: Base-Base interactions energy: -166.626 where: short stacking energy: -99.124 Base-Backbone interact. energy: -0.146 local terms energy: -139.653172 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -27.322 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: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -828.370127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.370127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.370127 (E_RNA) where: Base-Base interactions energy: -564.422 where: short stacking energy: -253.085 Base-Backbone interact. energy: -0.824 local terms energy: -263.123682 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -73.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -800.697647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.697647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.697647 (E_RNA) where: Base-Base interactions energy: -548.938 where: short stacking energy: -237.937 Base-Backbone interact. energy: -0.623 local terms energy: -251.136594 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -808.624848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.624848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.624848 (E_RNA) where: Base-Base interactions energy: -561.748 where: short stacking energy: -225.675 Base-Backbone interact. energy: -1.451 local terms energy: -245.425662 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -66.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -721.089831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.089831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.089831 (E_RNA) where: Base-Base interactions energy: -502.010 where: short stacking energy: -217.466 Base-Backbone interact. energy: -0.833 local terms energy: -218.246934 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -703.314213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.314213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.314213 (E_RNA) where: Base-Base interactions energy: -493.716 where: short stacking energy: -203.381 Base-Backbone interact. energy: -1.242 local terms energy: -208.356045 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -58.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -675.106379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.106379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.106379 (E_RNA) where: Base-Base interactions energy: -457.341 where: short stacking energy: -198.793 Base-Backbone interact. energy: -0.481 local terms energy: -217.284562 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -58.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -677.560501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.560501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.560501 (E_RNA) where: Base-Base interactions energy: -449.773 where: short stacking energy: -195.437 Base-Backbone interact. energy: -0.125 local terms energy: -227.662072 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -61.187 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -495.342984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.342984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.342984 (E_RNA) where: Base-Base interactions energy: -320.781 where: short stacking energy: -134.949 Base-Backbone interact. energy: -1.023 local terms energy: -173.538377 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -294.431623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.431623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.431623 (E_RNA) where: Base-Base interactions energy: -150.779 where: short stacking energy: -78.242 Base-Backbone interact. energy: -1.192 local terms energy: -142.460551 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -362.179707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.179707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.179707 (E_RNA) where: Base-Base interactions energy: -223.654 where: short stacking energy: -97.855 Base-Backbone interact. energy: -0.717 local terms energy: -137.809379 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -11.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -830.356770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.356770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.356770 (E_RNA) where: Base-Base interactions energy: -578.401 where: short stacking energy: -260.784 Base-Backbone interact. energy: 0.626 local terms energy: -252.581920 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -67.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -794.749846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.749846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.749846 (E_RNA) where: Base-Base interactions energy: -539.477 where: short stacking energy: -217.802 Base-Backbone interact. energy: -0.630 local terms energy: -254.642827 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -67.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -788.318247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.318247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.318247 (E_RNA) where: Base-Base interactions energy: -543.187 where: short stacking energy: -231.989 Base-Backbone interact. energy: -0.545 local terms energy: -244.585718 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -59.787 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: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -739.880947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.880947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.880947 (E_RNA) where: Base-Base interactions energy: -510.344 where: short stacking energy: -224.906 Base-Backbone interact. energy: 2.888 local terms energy: -232.425111 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -66.113 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -736.482037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.482037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.482037 (E_RNA) where: Base-Base interactions energy: -504.165 where: short stacking energy: -215.184 Base-Backbone interact. energy: -3.357 local terms energy: -228.960057 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -63.009 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: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -658.395226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.395226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.395226 (E_RNA) where: Base-Base interactions energy: -456.519 where: short stacking energy: -200.356 Base-Backbone interact. energy: -0.692 local terms energy: -201.184190 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -55.408 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: 396 Temperature: 1.200000 Total energy: -633.399520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.399520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.399520 (E_RNA) where: Base-Base interactions energy: -413.695 where: short stacking energy: -180.956 Base-Backbone interact. energy: 0.625 local terms energy: -220.329034 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -52.374 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: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -501.230890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.230890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.230890 (E_RNA) where: Base-Base interactions energy: -308.348 where: short stacking energy: -125.497 Base-Backbone interact. energy: -1.424 local terms energy: -191.459562 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -366.377888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.377888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.377888 (E_RNA) where: Base-Base interactions energy: -223.883 where: short stacking energy: -83.825 Base-Backbone interact. energy: 1.816 local terms energy: -144.310862 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: 3.868 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: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -230.315865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.315865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.315865 (E_RNA) where: Base-Base interactions energy: -95.756 where: short stacking energy: -51.332 Base-Backbone interact. energy: -0.115 local terms energy: -134.443918 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: 4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -834.567712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.567712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.567712 (E_RNA) where: Base-Base interactions energy: -579.651 where: short stacking energy: -271.566 Base-Backbone interact. energy: 0.099 local terms energy: -255.015528 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -72.675 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -808.167835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.167835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.167835 (E_RNA) where: Base-Base interactions energy: -554.313 where: short stacking energy: -223.199 Base-Backbone interact. energy: -1.444 local terms energy: -252.411604 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -65.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -802.219161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.219161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.219161 (E_RNA) where: Base-Base interactions energy: -556.153 where: short stacking energy: -235.517 Base-Backbone interact. energy: -0.247 local terms energy: -245.818998 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -71.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -751.971738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.971738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.971738 (E_RNA) where: Base-Base interactions energy: -506.263 where: short stacking energy: -217.873 Base-Backbone interact. energy: -1.368 local terms energy: -244.340190 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -32.061 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -722.400472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.400472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.400472 (E_RNA) where: Base-Base interactions energy: -516.131 where: short stacking energy: -217.910 Base-Backbone interact. energy: 5.070 local terms energy: -211.339775 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -62.008 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: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -684.595929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.595929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.595929 (E_RNA) where: Base-Base interactions energy: -472.182 where: short stacking energy: -217.534 Base-Backbone interact. energy: -0.616 local terms energy: -211.797358 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -61.344 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: 397 Temperature: 1.200000 Total energy: -584.603696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.603696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.603696 (E_RNA) where: Base-Base interactions energy: -387.330 where: short stacking energy: -182.883 Base-Backbone interact. energy: -0.538 local terms energy: -196.736143 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -494.972362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.972362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.972362 (E_RNA) where: Base-Base interactions energy: -315.178 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.032 local terms energy: -179.762546 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -367.525620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.525620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.525620 (E_RNA) where: Base-Base interactions energy: -219.062 where: short stacking energy: -111.685 Base-Backbone interact. energy: -0.839 local terms energy: -147.625156 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -228.071663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.071663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.071663 (E_RNA) where: Base-Base interactions energy: -78.049 where: short stacking energy: -60.038 Base-Backbone interact. energy: 0.697 local terms energy: -150.719110 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -7.683 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: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -840.591681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.591681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.591681 (E_RNA) where: Base-Base interactions energy: -575.404 where: short stacking energy: -257.895 Base-Backbone interact. energy: 0.499 local terms energy: -265.686539 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -78.239 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -783.918597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.918597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.918597 (E_RNA) where: Base-Base interactions energy: -544.425 where: short stacking energy: -207.931 Base-Backbone interact. energy: 0.224 local terms energy: -239.717396 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -61.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -795.752384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.752384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.752384 (E_RNA) where: Base-Base interactions energy: -547.293 where: short stacking energy: -228.262 Base-Backbone interact. energy: -1.395 local terms energy: -247.064172 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -67.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -743.621019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.621019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.621019 (E_RNA) where: Base-Base interactions energy: -510.121 where: short stacking energy: -212.295 Base-Backbone interact. energy: -1.352 local terms energy: -232.148577 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -58.041 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -713.219149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.219149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.219149 (E_RNA) where: Base-Base interactions energy: -501.418 where: short stacking energy: -206.920 Base-Backbone interact. energy: -0.013 local terms energy: -211.789012 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -54.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -702.411747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.411747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.411747 (E_RNA) where: Base-Base interactions energy: -469.288 where: short stacking energy: -211.567 Base-Backbone interact. energy: -0.185 local terms energy: -232.938601 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -584.214697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.214697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.214697 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -181.772 Base-Backbone interact. energy: -0.011 local terms energy: -184.460797 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -39.833 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: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -514.615954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.615954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.615954 (E_RNA) where: Base-Base interactions energy: -310.216 where: short stacking energy: -144.605 Base-Backbone interact. energy: -1.755 local terms energy: -202.645610 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -379.823648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.823648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.823648 (E_RNA) where: Base-Base interactions energy: -207.667 where: short stacking energy: -97.430 Base-Backbone interact. energy: -1.498 local terms energy: -170.658327 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -14.120 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: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -220.257377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.257377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.257377 (E_RNA) where: Base-Base interactions energy: -75.379 where: short stacking energy: -69.826 Base-Backbone interact. energy: -2.033 local terms energy: -142.845032 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: 5.419 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: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -863.867698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.867698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.867698 (E_RNA) where: Base-Base interactions energy: -596.380 where: short stacking energy: -259.046 Base-Backbone interact. energy: -1.435 local terms energy: -266.052871 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -75.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -816.815693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.815693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.815693 (E_RNA) where: Base-Base interactions energy: -563.860 where: short stacking energy: -231.283 Base-Backbone interact. energy: -0.409 local terms energy: -252.546022 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -68.612 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -765.668990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.668990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.668990 (E_RNA) where: Base-Base interactions energy: -522.119 where: short stacking energy: -224.100 Base-Backbone interact. energy: 1.213 local terms energy: -244.762554 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -68.334 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: 399 Temperature: 1.050000 Total energy: -743.678328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.678328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.678328 (E_RNA) where: Base-Base interactions energy: -502.304 where: short stacking energy: -224.217 Base-Backbone interact. energy: -2.049 local terms energy: -239.325229 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -681.104497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.104497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.104497 (E_RNA) where: Base-Base interactions energy: -467.092 where: short stacking energy: -193.108 Base-Backbone interact. energy: -0.818 local terms energy: -213.194283 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -686.887824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.887824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.887824 (E_RNA) where: Base-Base interactions energy: -458.170 where: short stacking energy: -205.258 Base-Backbone interact. energy: -1.622 local terms energy: -227.095859 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -59.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -597.979933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.979933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.979933 (E_RNA) where: Base-Base interactions energy: -390.896 where: short stacking energy: -186.042 Base-Backbone interact. energy: -0.443 local terms energy: -206.640316 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -457.893805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.893805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.893805 (E_RNA) where: Base-Base interactions energy: -268.770 where: short stacking energy: -133.846 Base-Backbone interact. energy: -1.728 local terms energy: -187.395683 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -331.303820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.303820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.303820 (E_RNA) where: Base-Base interactions energy: -177.363 where: short stacking energy: -85.070 Base-Backbone interact. energy: 1.982 local terms energy: -155.922867 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -11.855 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: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -202.456060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.456060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.456060 (E_RNA) where: Base-Base interactions energy: -65.485 where: short stacking energy: -57.216 Base-Backbone interact. energy: -0.471 local terms energy: -136.499619 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -29.174 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: 400 Temperature: 0.900000 Total energy: -855.935037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.935037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.935037 (E_RNA) where: Base-Base interactions energy: -589.520 where: short stacking energy: -270.861 Base-Backbone interact. energy: -0.670 local terms energy: -265.744648 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -73.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -803.591928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.591928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.591928 (E_RNA) where: Base-Base interactions energy: -562.057 where: short stacking energy: -216.635 Base-Backbone interact. energy: -0.743 local terms energy: -240.792130 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -31.548 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: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -769.852503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.852503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.852503 (E_RNA) where: Base-Base interactions energy: -525.245 where: short stacking energy: -207.834 Base-Backbone interact. energy: -0.918 local terms energy: -243.689573 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -63.484 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -759.613363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.613363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.613363 (E_RNA) where: Base-Base interactions energy: -503.296 where: short stacking energy: -215.838 Base-Backbone interact. energy: -0.686 local terms energy: -255.631130 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -68.619 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: 400 Temperature: 1.100000 Total energy: -723.779606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.779606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.779606 (E_RNA) where: Base-Base interactions energy: -495.809 where: short stacking energy: -226.453 Base-Backbone interact. energy: -0.369 local terms energy: -227.600992 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -64.502 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: 400 Temperature: 1.150000 Total energy: -682.846795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.846795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.846795 (E_RNA) where: Base-Base interactions energy: -457.037 where: short stacking energy: -190.620 Base-Backbone interact. energy: -1.401 local terms energy: -224.409051 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -659.504768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.504768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.504768 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -200.900 Base-Backbone interact. energy: -0.547 local terms energy: -223.132919 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -59.049 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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -441.909519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.909519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.909519 (E_RNA) where: Base-Base interactions energy: -276.285 where: short stacking energy: -134.026 Base-Backbone interact. energy: -0.048 local terms energy: -165.576065 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -289.585895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.585895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.585895 (E_RNA) where: Base-Base interactions energy: -163.242 where: short stacking energy: -71.440 Base-Backbone interact. energy: -0.150 local terms energy: -126.194346 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: 1.054 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -220.321384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.321384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.321384 (E_RNA) where: Base-Base interactions energy: -96.816 where: short stacking energy: -62.155 Base-Backbone interact. energy: -0.137 local terms energy: -123.368079 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -22.286 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: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -848.412258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.412258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.412258 (E_RNA) where: Base-Base interactions energy: -599.544 where: short stacking energy: -257.870 Base-Backbone interact. energy: 0.680 local terms energy: -249.548755 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -72.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -830.785396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.785396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.785396 (E_RNA) where: Base-Base interactions energy: -578.368 where: short stacking energy: -244.343 Base-Backbone interact. energy: 1.085 local terms energy: -253.502622 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -70.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -772.890929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.890929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.890929 (E_RNA) where: Base-Base interactions energy: -527.975 where: short stacking energy: -224.234 Base-Backbone interact. energy: -0.432 local terms energy: -244.484586 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -67.906 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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -757.560313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.560313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.560313 (E_RNA) where: Base-Base interactions energy: -528.141 where: short stacking energy: -219.033 Base-Backbone interact. energy: -0.605 local terms energy: -228.814739 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -62.629 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: 401 Temperature: 1.100000 Total energy: -729.899785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.899785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.899785 (E_RNA) where: Base-Base interactions energy: -488.644 where: short stacking energy: -215.929 Base-Backbone interact. energy: -0.845 local terms energy: -240.411047 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -64.643 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -678.698379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.698379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.698379 (E_RNA) where: Base-Base interactions energy: -448.784 where: short stacking energy: -210.903 Base-Backbone interact. energy: -0.235 local terms energy: -229.679392 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -642.290172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.290172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.290172 (E_RNA) where: Base-Base interactions energy: -430.057 where: short stacking energy: -189.713 Base-Backbone interact. energy: 1.035 local terms energy: -213.268054 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -393.643644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.643644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.643644 (E_RNA) where: Base-Base interactions energy: -225.771 where: short stacking energy: -101.566 Base-Backbone interact. energy: -1.483 local terms energy: -166.390025 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -10.313 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: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -295.374858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.374858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.374858 (E_RNA) where: Base-Base interactions energy: -149.486 where: short stacking energy: -92.230 Base-Backbone interact. energy: -2.326 local terms energy: -143.562713 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -199.656691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.656691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.656691 (E_RNA) where: Base-Base interactions energy: -59.959 where: short stacking energy: -39.774 Base-Backbone interact. energy: -0.716 local terms energy: -138.981841 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: 4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -852.066925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.066925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.066925 (E_RNA) where: Base-Base interactions energy: -601.469 where: short stacking energy: -251.312 Base-Backbone interact. energy: -0.794 local terms energy: -249.804001 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -30.734 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: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -820.885774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.885774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.885774 (E_RNA) where: Base-Base interactions energy: -574.761 where: short stacking energy: -241.915 Base-Backbone interact. energy: -0.526 local terms energy: -245.599412 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -66.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -808.275878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.275878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.275878 (E_RNA) where: Base-Base interactions energy: -560.275 where: short stacking energy: -228.918 Base-Backbone interact. energy: -0.960 local terms energy: -247.041315 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -64.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -767.093157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.093157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.093157 (E_RNA) where: Base-Base interactions energy: -545.376 where: short stacking energy: -225.280 Base-Backbone interact. energy: 1.644 local terms energy: -223.361865 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -65.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -715.042041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.042041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.042041 (E_RNA) where: Base-Base interactions energy: -485.878 where: short stacking energy: -231.604 Base-Backbone interact. energy: -0.585 local terms energy: -228.579120 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -64.716 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -680.000342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.000342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.000342 (E_RNA) where: Base-Base interactions energy: -460.849 where: short stacking energy: -204.330 Base-Backbone interact. energy: -0.552 local terms energy: -218.598523 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -58.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -624.185428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.185428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.185428 (E_RNA) where: Base-Base interactions energy: -424.238 where: short stacking energy: -175.010 Base-Backbone interact. energy: 0.513 local terms energy: -200.460272 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -433.722148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.722148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.722148 (E_RNA) where: Base-Base interactions energy: -273.416 where: short stacking energy: -125.093 Base-Backbone interact. energy: -1.426 local terms energy: -158.879727 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -290.903546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.903546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.903546 (E_RNA) where: Base-Base interactions energy: -151.934 where: short stacking energy: -80.056 Base-Backbone interact. energy: 0.940 local terms energy: -139.909705 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -15.476 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -221.444230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.444230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.444230 (E_RNA) where: Base-Base interactions energy: -90.153 where: short stacking energy: -65.689 Base-Backbone interact. energy: -0.084 local terms energy: -131.206839 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: 0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -843.974790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.974790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.974790 (E_RNA) where: Base-Base interactions energy: -578.088 where: short stacking energy: -249.414 Base-Backbone interact. energy: -0.356 local terms energy: -265.531079 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -68.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -829.157871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.157871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.157871 (E_RNA) where: Base-Base interactions energy: -581.475 where: short stacking energy: -235.118 Base-Backbone interact. energy: -1.578 local terms energy: -246.105035 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -66.854 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: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -793.313571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.313571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.313571 (E_RNA) where: Base-Base interactions energy: -553.192 where: short stacking energy: -231.561 Base-Backbone interact. energy: -0.368 local terms energy: -239.754236 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -68.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -744.668914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.668914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.668914 (E_RNA) where: Base-Base interactions energy: -505.889 where: short stacking energy: -209.797 Base-Backbone interact. energy: -0.761 local terms energy: -238.019620 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -33.663 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -737.320695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.320695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.320695 (E_RNA) where: Base-Base interactions energy: -496.376 where: short stacking energy: -227.488 Base-Backbone interact. energy: -1.422 local terms energy: -239.521972 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -67.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -654.261972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.261972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.261972 (E_RNA) where: Base-Base interactions energy: -443.135 where: short stacking energy: -187.635 Base-Backbone interact. energy: -0.671 local terms energy: -210.455954 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.399 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: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -642.274948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.274948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.274948 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -184.593 Base-Backbone interact. energy: -1.192 local terms energy: -211.808333 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -55.703 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: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -430.792187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.792187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.792187 (E_RNA) where: Base-Base interactions energy: -274.690 where: short stacking energy: -115.633 Base-Backbone interact. energy: -1.753 local terms energy: -154.348968 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -265.529052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.529052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.529052 (E_RNA) where: Base-Base interactions energy: -121.667 where: short stacking energy: -82.435 Base-Backbone interact. energy: -1.651 local terms energy: -142.211664 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -212.695733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.695733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.695733 (E_RNA) where: Base-Base interactions energy: -69.534 where: short stacking energy: -64.359 Base-Backbone interact. energy: -0.066 local terms energy: -143.096014 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: 5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -847.144938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.144938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.144938 (E_RNA) where: Base-Base interactions energy: -579.569 where: short stacking energy: -256.680 Base-Backbone interact. energy: -1.623 local terms energy: -265.952728 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -75.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -826.839835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.839835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.839835 (E_RNA) where: Base-Base interactions energy: -573.993 where: short stacking energy: -238.080 Base-Backbone interact. energy: -0.222 local terms energy: -252.624784 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -67.168 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: 404 Temperature: 1.000000 Total energy: -824.394283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.394283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.394283 (E_RNA) where: Base-Base interactions energy: -555.849 where: short stacking energy: -233.499 Base-Backbone interact. energy: -0.134 local terms energy: -268.410588 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -68.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -747.934752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.934752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.934752 (E_RNA) where: Base-Base interactions energy: -503.194 where: short stacking energy: -205.850 Base-Backbone interact. energy: -0.473 local terms energy: -244.267922 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -683.580188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.580188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.580188 (E_RNA) where: Base-Base interactions energy: -462.894 where: short stacking energy: -199.625 Base-Backbone interact. energy: -0.453 local terms energy: -220.233757 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -685.408888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.408888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.408888 (E_RNA) where: Base-Base interactions energy: -482.697 where: short stacking energy: -204.600 Base-Backbone interact. energy: -0.664 local terms energy: -202.047296 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -53.155 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: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -635.129988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.129988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.129988 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -173.590 Base-Backbone interact. energy: -2.124 local terms energy: -201.346184 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -42.029 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: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -425.488329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.488329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.488329 (E_RNA) where: Base-Base interactions energy: -250.188 where: short stacking energy: -113.824 Base-Backbone interact. energy: -0.665 local terms energy: -174.635802 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -16.559 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: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -270.032259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.032259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.032259 (E_RNA) where: Base-Base interactions energy: -120.934 where: short stacking energy: -85.519 Base-Backbone interact. energy: -1.783 local terms energy: -147.314986 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -218.342044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.342044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.342044 (E_RNA) where: Base-Base interactions energy: -93.405 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.598 local terms energy: -124.338785 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: 7.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -850.523914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.523914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.523914 (E_RNA) where: Base-Base interactions energy: -578.717 where: short stacking energy: -263.648 Base-Backbone interact. energy: -0.827 local terms energy: -270.979971 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -74.735 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: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -840.824259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.824259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.824259 (E_RNA) where: Base-Base interactions energy: -571.746 where: short stacking energy: -239.875 Base-Backbone interact. energy: -0.172 local terms energy: -268.906077 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -73.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -805.266084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.266084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.266084 (E_RNA) where: Base-Base interactions energy: -567.161 where: short stacking energy: -236.091 Base-Backbone interact. energy: -0.106 local terms energy: -237.999347 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -63.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -739.378563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.378563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.378563 (E_RNA) where: Base-Base interactions energy: -510.809 where: short stacking energy: -222.264 Base-Backbone interact. energy: -1.050 local terms energy: -227.519520 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -60.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -702.880717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.880717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.880717 (E_RNA) where: Base-Base interactions energy: -478.475 where: short stacking energy: -219.006 Base-Backbone interact. energy: -1.239 local terms energy: -223.166705 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -58.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -678.612218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.612218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.612218 (E_RNA) where: Base-Base interactions energy: -461.491 where: short stacking energy: -213.174 Base-Backbone interact. energy: -0.243 local terms energy: -216.878128 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -639.783319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.783319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.783319 (E_RNA) where: Base-Base interactions energy: -444.838 where: short stacking energy: -197.307 Base-Backbone interact. energy: -2.028 local terms energy: -192.916768 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -407.367349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.367349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.367349 (E_RNA) where: Base-Base interactions energy: -231.986 where: short stacking energy: -113.494 Base-Backbone interact. energy: 3.480 local terms energy: -178.862048 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -310.639351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.639351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.639351 (E_RNA) where: Base-Base interactions energy: -158.154 where: short stacking energy: -83.492 Base-Backbone interact. energy: -0.337 local terms energy: -152.147801 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -9.957 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: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -210.203164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.203164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.203164 (E_RNA) where: Base-Base interactions energy: -65.751 where: short stacking energy: -60.512 Base-Backbone interact. energy: -1.158 local terms energy: -143.294000 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -15.372 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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -851.364584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.364584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.364584 (E_RNA) where: Base-Base interactions energy: -594.829 where: short stacking energy: -259.027 Base-Backbone interact. energy: 1.121 local terms energy: -257.656803 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -71.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -826.322027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.322027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.322027 (E_RNA) where: Base-Base interactions energy: -578.056 where: short stacking energy: -243.661 Base-Backbone interact. energy: -0.025 local terms energy: -248.240436 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -69.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -829.770828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.770828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.770828 (E_RNA) where: Base-Base interactions energy: -570.053 where: short stacking energy: -250.286 Base-Backbone interact. energy: -1.624 local terms energy: -258.094623 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -75.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -753.514260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.514260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.514260 (E_RNA) where: Base-Base interactions energy: -518.154 where: short stacking energy: -219.034 Base-Backbone interact. energy: 0.784 local terms energy: -236.143825 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -59.956 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: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -725.992281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.992281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.992281 (E_RNA) where: Base-Base interactions energy: -506.200 where: short stacking energy: -206.223 Base-Backbone interact. energy: 0.002 local terms energy: -219.794252 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -55.540 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: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -666.860982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.860982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.860982 (E_RNA) where: Base-Base interactions energy: -455.489 where: short stacking energy: -202.681 Base-Backbone interact. energy: -0.372 local terms energy: -211.000252 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -61.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -605.903781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.903781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.903781 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.386 local terms energy: -196.937813 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -542.581233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.581233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.581233 (E_RNA) where: Base-Base interactions energy: -344.781 where: short stacking energy: -160.530 Base-Backbone interact. energy: -1.712 local terms energy: -196.088571 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -46.383 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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -277.131780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.131780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.131780 (E_RNA) where: Base-Base interactions energy: -142.996 where: short stacking energy: -80.175 Base-Backbone interact. energy: 4.127 local terms energy: -138.262507 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -212.205154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.205154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.205154 (E_RNA) where: Base-Base interactions energy: -68.156 where: short stacking energy: -46.467 Base-Backbone interact. energy: 3.453 local terms energy: -147.501665 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -851.128071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.128071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.128071 (E_RNA) where: Base-Base interactions energy: -595.469 where: short stacking energy: -261.652 Base-Backbone interact. energy: 0.668 local terms energy: -256.327089 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -832.268952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.268952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.268952 (E_RNA) where: Base-Base interactions energy: -578.029 where: short stacking energy: -241.883 Base-Backbone interact. energy: -1.190 local terms energy: -253.049594 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -40.780 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: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -792.153084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.153084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.153084 (E_RNA) where: Base-Base interactions energy: -557.649 where: short stacking energy: -223.306 Base-Backbone interact. energy: -0.719 local terms energy: -233.784405 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -62.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -732.993365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.993365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.993365 (E_RNA) where: Base-Base interactions energy: -489.482 where: short stacking energy: -231.410 Base-Backbone interact. energy: -2.582 local terms energy: -240.929104 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -63.553 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: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -718.681642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.681642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.681642 (E_RNA) where: Base-Base interactions energy: -485.052 where: short stacking energy: -210.832 Base-Backbone interact. energy: -1.315 local terms energy: -232.314672 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -60.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -653.977811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.977811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.977811 (E_RNA) where: Base-Base interactions energy: -431.680 where: short stacking energy: -175.376 Base-Backbone interact. energy: -1.592 local terms energy: -220.705204 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -620.451310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.451310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.451310 (E_RNA) where: Base-Base interactions energy: -419.460 where: short stacking energy: -182.681 Base-Backbone interact. energy: -0.829 local terms energy: -200.162093 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -48.288 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: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -498.042408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.042408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.042408 (E_RNA) where: Base-Base interactions energy: -327.944 where: short stacking energy: -148.175 Base-Backbone interact. energy: -1.433 local terms energy: -168.665530 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -299.749996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.749996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.749996 (E_RNA) where: Base-Base interactions energy: -149.278 where: short stacking energy: -87.351 Base-Backbone interact. energy: -0.377 local terms energy: -150.094767 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -6.283 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -248.697138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.697138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.697138 (E_RNA) where: Base-Base interactions energy: -115.352 where: short stacking energy: -84.676 Base-Backbone interact. energy: -0.614 local terms energy: -132.731804 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -859.377465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.377465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.377465 (E_RNA) where: Base-Base interactions energy: -594.982 where: short stacking energy: -265.389 Base-Backbone interact. energy: -0.736 local terms energy: -263.660361 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -77.198 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: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -828.107668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.107668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.107668 (E_RNA) where: Base-Base interactions energy: -568.434 where: short stacking energy: -240.765 Base-Backbone interact. energy: -1.162 local terms energy: -258.511935 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -79.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -741.883191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.883191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.883191 (E_RNA) where: Base-Base interactions energy: -495.859 where: short stacking energy: -212.543 Base-Backbone interact. energy: -2.214 local terms energy: -243.809904 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -776.176287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.176287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.176287 (E_RNA) where: Base-Base interactions energy: -545.661 where: short stacking energy: -219.950 Base-Backbone interact. energy: -0.842 local terms energy: -229.673013 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -59.783 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -642.729725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.729725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.729725 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -183.236 Base-Backbone interact. energy: -1.306 local terms energy: -217.787180 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -692.753248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.753248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.753248 (E_RNA) where: Base-Base interactions energy: -473.855 where: short stacking energy: -191.819 Base-Backbone interact. energy: -1.207 local terms energy: -217.690706 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -54.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -633.013454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.013454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.013454 (E_RNA) where: Base-Base interactions energy: -415.065 where: short stacking energy: -185.815 Base-Backbone interact. energy: -0.374 local terms energy: -217.573963 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -445.815376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.815376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.815376 (E_RNA) where: Base-Base interactions energy: -275.224 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.723 local terms energy: -169.868377 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -308.617931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.617931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.617931 (E_RNA) where: Base-Base interactions energy: -167.002 where: short stacking energy: -84.927 Base-Backbone interact. energy: -0.977 local terms energy: -140.638895 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: 1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -285.710338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.710338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.710338 (E_RNA) where: Base-Base interactions energy: -158.632 where: short stacking energy: -61.299 Base-Backbone interact. energy: 0.033 local terms energy: -127.111867 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: 7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -850.374607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.374607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.374607 (E_RNA) where: Base-Base interactions energy: -583.038 where: short stacking energy: -259.995 Base-Backbone interact. energy: -2.488 local terms energy: -264.848622 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -75.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -833.268267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.268267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.268267 (E_RNA) where: Base-Base interactions energy: -578.289 where: short stacking energy: -240.535 Base-Backbone interact. energy: -0.439 local terms energy: -254.540405 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -750.556430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.556430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.556430 (E_RNA) where: Base-Base interactions energy: -509.249 where: short stacking energy: -212.783 Base-Backbone interact. energy: -0.922 local terms energy: -240.384971 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -64.674 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -796.376388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.376388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.376388 (E_RNA) where: Base-Base interactions energy: -545.448 where: short stacking energy: -223.589 Base-Backbone interact. energy: -2.084 local terms energy: -248.844335 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -65.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -677.407192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.407192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.407192 (E_RNA) where: Base-Base interactions energy: -451.319 where: short stacking energy: -189.066 Base-Backbone interact. energy: -0.094 local terms energy: -225.993458 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -679.919427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.919427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.919427 (E_RNA) where: Base-Base interactions energy: -454.138 where: short stacking energy: -216.259 Base-Backbone interact. energy: -0.306 local terms energy: -225.476007 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -54.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -682.560187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.560187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.560187 (E_RNA) where: Base-Base interactions energy: -462.951 where: short stacking energy: -200.528 Base-Backbone interact. energy: -1.926 local terms energy: -217.682598 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -59.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -442.415528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.415528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.415528 (E_RNA) where: Base-Base interactions energy: -262.644 where: short stacking energy: -129.507 Base-Backbone interact. energy: -0.637 local terms energy: -179.135038 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -329.508036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.508036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.508036 (E_RNA) where: Base-Base interactions energy: -177.284 where: short stacking energy: -99.093 Base-Backbone interact. energy: 1.023 local terms energy: -153.246838 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: 3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -282.960034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.960034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.960034 (E_RNA) where: Base-Base interactions energy: -142.503 where: short stacking energy: -82.806 Base-Backbone interact. energy: 2.200 local terms energy: -142.656956 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -856.078976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.078976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.078976 (E_RNA) where: Base-Base interactions energy: -591.054 where: short stacking energy: -242.471 Base-Backbone interact. energy: -1.514 local terms energy: -263.510320 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -70.845 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -836.278384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.278384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.278384 (E_RNA) where: Base-Base interactions energy: -569.170 where: short stacking energy: -245.622 Base-Backbone interact. energy: -1.129 local terms energy: -265.980151 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -74.366 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: 410 Temperature: 1.000000 Total energy: -796.518684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.518684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.518684 (E_RNA) where: Base-Base interactions energy: -557.940 where: short stacking energy: -224.139 Base-Backbone interact. energy: -0.789 local terms energy: -237.790178 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -721.448145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.448145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.448145 (E_RNA) where: Base-Base interactions energy: -498.903 where: short stacking energy: -208.319 Base-Backbone interact. energy: -1.288 local terms energy: -221.256820 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -35.107 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -692.604492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.604492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.604492 (E_RNA) where: Base-Base interactions energy: -468.618 where: short stacking energy: -216.034 Base-Backbone interact. energy: -0.212 local terms energy: -223.774411 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -63.337 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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -665.127170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.127170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.127170 (E_RNA) where: Base-Base interactions energy: -452.582 where: short stacking energy: -190.283 Base-Backbone interact. energy: -0.087 local terms energy: -212.458297 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -28.485 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: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -678.394460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.394460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.394460 (E_RNA) where: Base-Base interactions energy: -480.021 where: short stacking energy: -201.857 Base-Backbone interact. energy: -0.258 local terms energy: -198.115578 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -423.945022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.945022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.945022 (E_RNA) where: Base-Base interactions energy: -275.074 where: short stacking energy: -121.195 Base-Backbone interact. energy: 1.696 local terms energy: -150.566731 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -313.027404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.027404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.027404 (E_RNA) where: Base-Base interactions energy: -166.638 where: short stacking energy: -90.703 Base-Backbone interact. energy: 0.927 local terms energy: -147.315786 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -319.368439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.368439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.368439 (E_RNA) where: Base-Base interactions energy: -168.478 where: short stacking energy: -85.339 Base-Backbone interact. energy: -0.973 local terms energy: -149.916962 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -30.940 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: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -850.293291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.293291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.293291 (E_RNA) where: Base-Base interactions energy: -593.929 where: short stacking energy: -239.272 Base-Backbone interact. energy: 0.969 local terms energy: -257.333637 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -65.254 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -830.195890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.195890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.195890 (E_RNA) where: Base-Base interactions energy: -582.070 where: short stacking energy: -259.075 Base-Backbone interact. energy: -0.821 local terms energy: -247.304973 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -70.472 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -805.556669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.556669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.556669 (E_RNA) where: Base-Base interactions energy: -555.429 where: short stacking energy: -217.922 Base-Backbone interact. energy: -2.365 local terms energy: -247.762636 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -67.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -723.473783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.473783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.473783 (E_RNA) where: Base-Base interactions energy: -481.307 where: short stacking energy: -223.461 Base-Backbone interact. energy: -0.887 local terms energy: -241.280243 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -64.130 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: 411 Temperature: 1.100000 Total energy: -707.412041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.412041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.412041 (E_RNA) where: Base-Base interactions energy: -478.343 where: short stacking energy: -220.543 Base-Backbone interact. energy: 0.176 local terms energy: -229.244710 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -63.376 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: 411 Temperature: 1.150000 Total energy: -652.332065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.332065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.332065 (E_RNA) where: Base-Base interactions energy: -434.701 where: short stacking energy: -191.127 Base-Backbone interact. energy: -0.824 local terms energy: -216.807065 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -51.137 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: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -627.255939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.255939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.255939 (E_RNA) where: Base-Base interactions energy: -428.017 where: short stacking energy: -178.277 Base-Backbone interact. energy: -0.002 local terms energy: -199.236748 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -506.102792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.102792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.102792 (E_RNA) where: Base-Base interactions energy: -315.147 where: short stacking energy: -149.855 Base-Backbone interact. energy: -1.540 local terms energy: -189.415763 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -326.876917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.876917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.876917 (E_RNA) where: Base-Base interactions energy: -183.366 where: short stacking energy: -92.013 Base-Backbone interact. energy: 1.134 local terms energy: -144.644038 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -10.250 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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -303.001988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.001988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.001988 (E_RNA) where: Base-Base interactions energy: -133.414 where: short stacking energy: -82.380 Base-Backbone interact. energy: -0.994 local terms energy: -168.594398 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -12.473 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: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -867.182945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.182945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.182945 (E_RNA) where: Base-Base interactions energy: -595.352 where: short stacking energy: -242.759 Base-Backbone interact. energy: -1.189 local terms energy: -270.642713 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -70.467 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: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -808.666018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.666018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.666018 (E_RNA) where: Base-Base interactions energy: -572.017 where: short stacking energy: -244.902 Base-Backbone interact. energy: -0.505 local terms energy: -236.144690 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -71.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -803.540033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.540033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.540033 (E_RNA) where: Base-Base interactions energy: -561.305 where: short stacking energy: -234.623 Base-Backbone interact. energy: 0.416 local terms energy: -242.651634 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -66.274 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: 412 Temperature: 1.050000 Total energy: -734.855668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.855668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.855668 (E_RNA) where: Base-Base interactions energy: -493.954 where: short stacking energy: -216.577 Base-Backbone interact. energy: -1.284 local terms energy: -239.618345 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -58.025 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: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -706.908781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.908781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.908781 (E_RNA) where: Base-Base interactions energy: -478.792 where: short stacking energy: -212.649 Base-Backbone interact. energy: 3.763 local terms energy: -231.879308 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -67.167 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -673.936047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.936047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.936047 (E_RNA) where: Base-Base interactions energy: -451.965 where: short stacking energy: -204.323 Base-Backbone interact. energy: -1.399 local terms energy: -220.571497 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -612.852997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.852997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.852997 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -175.395 Base-Backbone interact. energy: -0.834 local terms energy: -199.250864 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -502.995560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.995560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.995560 (E_RNA) where: Base-Base interactions energy: -318.858 where: short stacking energy: -139.928 Base-Backbone interact. energy: -0.740 local terms energy: -183.398216 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -341.768567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.768567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.768567 (E_RNA) where: Base-Base interactions energy: -187.757 where: short stacking energy: -92.091 Base-Backbone interact. energy: -1.648 local terms energy: -152.362987 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -12.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -303.240127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.240127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.240127 (E_RNA) where: Base-Base interactions energy: -163.358 where: short stacking energy: -90.473 Base-Backbone interact. energy: 0.833 local terms energy: -140.714942 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -853.157700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.157700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.157700 (E_RNA) where: Base-Base interactions energy: -590.994 where: short stacking energy: -230.570 Base-Backbone interact. energy: -0.751 local terms energy: -261.412509 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -68.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -824.994945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.994945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.994945 (E_RNA) where: Base-Base interactions energy: -562.088 where: short stacking energy: -249.356 Base-Backbone interact. energy: -0.791 local terms energy: -262.116097 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -76.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -802.812017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.812017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.812017 (E_RNA) where: Base-Base interactions energy: -558.010 where: short stacking energy: -217.709 Base-Backbone interact. energy: 0.002 local terms energy: -244.804632 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -735.036989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.036989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.036989 (E_RNA) where: Base-Base interactions energy: -496.584 where: short stacking energy: -239.913 Base-Backbone interact. energy: -0.281 local terms energy: -238.172040 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -65.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -671.336179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.336179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.336179 (E_RNA) where: Base-Base interactions energy: -457.554 where: short stacking energy: -200.899 Base-Backbone interact. energy: 5.362 local terms energy: -219.144923 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -63.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -645.908833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.908833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.908833 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -192.025 Base-Backbone interact. energy: -4.175 local terms energy: -223.571851 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -61.552 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: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -645.789344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.789344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.789344 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -184.423 Base-Backbone interact. energy: 0.325 local terms energy: -203.892408 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -491.352497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.352497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.352497 (E_RNA) where: Base-Base interactions energy: -301.028 where: short stacking energy: -130.754 Base-Backbone interact. energy: -0.817 local terms energy: -189.507403 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -356.694093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.694093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.694093 (E_RNA) where: Base-Base interactions energy: -225.251 where: short stacking energy: -110.136 Base-Backbone interact. energy: 3.679 local terms energy: -135.122608 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -309.035446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.035446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.035446 (E_RNA) where: Base-Base interactions energy: -160.747 where: short stacking energy: -85.975 Base-Backbone interact. energy: 0.862 local terms energy: -149.150826 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -828.302155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.302155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.302155 (E_RNA) where: Base-Base interactions energy: -572.534 where: short stacking energy: -257.945 Base-Backbone interact. energy: -0.110 local terms energy: -255.658223 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -70.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -817.111558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.111558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.111558 (E_RNA) where: Base-Base interactions energy: -569.326 where: short stacking energy: -237.960 Base-Backbone interact. energy: -0.623 local terms energy: -247.162792 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -71.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -767.054991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.054991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.054991 (E_RNA) where: Base-Base interactions energy: -517.606 where: short stacking energy: -217.242 Base-Backbone interact. energy: -0.481 local terms energy: -248.967723 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -65.245 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: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -707.723056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.723056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.723056 (E_RNA) where: Base-Base interactions energy: -472.105 where: short stacking energy: -234.945 Base-Backbone interact. energy: -0.649 local terms energy: -234.968983 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -65.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -678.413263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.413263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.413263 (E_RNA) where: Base-Base interactions energy: -457.102 where: short stacking energy: -204.041 Base-Backbone interact. energy: -1.785 local terms energy: -219.526571 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -63.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -648.185310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.185310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.185310 (E_RNA) where: Base-Base interactions energy: -426.785 where: short stacking energy: -185.749 Base-Backbone interact. energy: -0.326 local terms energy: -221.074700 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -649.217916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.217916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.217916 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -183.988 Base-Backbone interact. energy: -2.510 local terms energy: -217.073398 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -55.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -466.197345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.197345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.197345 (E_RNA) where: Base-Base interactions energy: -275.362 where: short stacking energy: -126.095 Base-Backbone interact. energy: -0.772 local terms energy: -190.062764 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -386.222718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.222718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.222718 (E_RNA) where: Base-Base interactions energy: -235.476 where: short stacking energy: -127.880 Base-Backbone interact. energy: -0.161 local terms energy: -150.585942 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -15.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -298.621801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.621801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.621801 (E_RNA) where: Base-Base interactions energy: -155.722 where: short stacking energy: -87.686 Base-Backbone interact. energy: 3.392 local terms energy: -146.292185 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -835.838414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.838414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.838414 (E_RNA) where: Base-Base interactions energy: -574.890 where: short stacking energy: -243.374 Base-Backbone interact. energy: -0.750 local terms energy: -260.198251 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -68.734 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: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -830.107178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.107178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.107178 (E_RNA) where: Base-Base interactions energy: -587.293 where: short stacking energy: -237.209 Base-Backbone interact. energy: -0.190 local terms energy: -242.623802 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -68.891 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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -784.882925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.882925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.882925 (E_RNA) where: Base-Base interactions energy: -533.529 where: short stacking energy: -239.753 Base-Backbone interact. energy: -1.238 local terms energy: -250.115098 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -67.144 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: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -712.504768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.504768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.504768 (E_RNA) where: Base-Base interactions energy: -467.150 where: short stacking energy: -226.525 Base-Backbone interact. energy: -0.639 local terms energy: -244.715885 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -70.263 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -693.001446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.001446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.001446 (E_RNA) where: Base-Base interactions energy: -470.951 where: short stacking energy: -216.017 Base-Backbone interact. energy: -0.881 local terms energy: -221.169233 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -35.659 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: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -687.250359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.250359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.250359 (E_RNA) where: Base-Base interactions energy: -462.304 where: short stacking energy: -193.644 Base-Backbone interact. energy: 0.272 local terms energy: -225.218407 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -58.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -650.983700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.983700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.983700 (E_RNA) where: Base-Base interactions energy: -445.873 where: short stacking energy: -212.105 Base-Backbone interact. energy: 0.539 local terms energy: -205.649664 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -403.513026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.513026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513026 (E_RNA) where: Base-Base interactions energy: -229.071 where: short stacking energy: -102.954 Base-Backbone interact. energy: -0.414 local terms energy: -174.027972 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -30.983 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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -410.131607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.131607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.131607 (E_RNA) where: Base-Base interactions energy: -254.648 where: short stacking energy: -113.054 Base-Backbone interact. energy: -0.401 local terms energy: -155.082019 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -302.073655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.073655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.073655 (E_RNA) where: Base-Base interactions energy: -166.614 where: short stacking energy: -75.829 Base-Backbone interact. energy: -2.751 local terms energy: -132.708590 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: 1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -850.185616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.185616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.185616 (E_RNA) where: Base-Base interactions energy: -591.003 where: short stacking energy: -255.550 Base-Backbone interact. energy: -0.088 local terms energy: -259.095305 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -76.683 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: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -828.338427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.338427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.338427 (E_RNA) where: Base-Base interactions energy: -575.599 where: short stacking energy: -239.128 Base-Backbone interact. energy: -0.749 local terms energy: -251.990569 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -66.902 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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -783.381300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.381300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.381300 (E_RNA) where: Base-Base interactions energy: -548.498 where: short stacking energy: -231.281 Base-Backbone interact. energy: -0.753 local terms energy: -234.130746 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -73.879 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: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -710.749584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.749584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.749584 (E_RNA) where: Base-Base interactions energy: -478.600 where: short stacking energy: -222.906 Base-Backbone interact. energy: -0.223 local terms energy: -231.926564 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -697.233512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.233512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.233512 (E_RNA) where: Base-Base interactions energy: -463.832 where: short stacking energy: -201.831 Base-Backbone interact. energy: 0.250 local terms energy: -233.651559 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -47.003 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -668.390781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.390781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.390781 (E_RNA) where: Base-Base interactions energy: -456.670 where: short stacking energy: -194.217 Base-Backbone interact. energy: -0.644 local terms energy: -211.076875 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -650.105821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.105821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.105821 (E_RNA) where: Base-Base interactions energy: -417.940 where: short stacking energy: -188.469 Base-Backbone interact. energy: -0.386 local terms energy: -231.779737 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -385.997422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.997422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.997422 (E_RNA) where: Base-Base interactions energy: -226.138 where: short stacking energy: -114.300 Base-Backbone interact. energy: 1.327 local terms energy: -161.187021 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -322.553216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.553216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.553216 (E_RNA) where: Base-Base interactions energy: -161.742 where: short stacking energy: -86.212 Base-Backbone interact. energy: 1.548 local terms energy: -162.358884 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -373.562531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.562531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.562531 (E_RNA) where: Base-Base interactions energy: -218.605 where: short stacking energy: -104.927 Base-Backbone interact. energy: -0.817 local terms energy: -154.141203 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -843.397154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.397154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.397154 (E_RNA) where: Base-Base interactions energy: -591.995 where: short stacking energy: -265.178 Base-Backbone interact. energy: 0.051 local terms energy: -251.452823 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -73.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -837.060897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.060897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.060897 (E_RNA) where: Base-Base interactions energy: -590.229 where: short stacking energy: -250.715 Base-Backbone interact. energy: -1.370 local terms energy: -245.462101 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -39.484 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: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -796.436653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.436653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.436653 (E_RNA) where: Base-Base interactions energy: -543.279 where: short stacking energy: -229.278 Base-Backbone interact. energy: -1.717 local terms energy: -251.440411 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -74.474 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: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -736.873563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.873563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.873563 (E_RNA) where: Base-Base interactions energy: -508.981 where: short stacking energy: -219.981 Base-Backbone interact. energy: 2.503 local terms energy: -230.395298 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -62.716 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: 417 Temperature: 1.100000 Total energy: -721.521948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.521948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.521948 (E_RNA) where: Base-Base interactions energy: -499.983 where: short stacking energy: -228.842 Base-Backbone interact. energy: -0.754 local terms energy: -220.785683 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -63.475 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -663.320338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.320338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.320338 (E_RNA) where: Base-Base interactions energy: -447.136 where: short stacking energy: -185.172 Base-Backbone interact. energy: 1.169 local terms energy: -217.353271 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -51.319 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: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -644.543751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.543751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.543751 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -203.679 Base-Backbone interact. energy: -0.283 local terms energy: -218.148305 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -59.779 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -406.599695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.599695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.599695 (E_RNA) where: Base-Base interactions energy: -246.291 where: short stacking energy: -121.569 Base-Backbone interact. energy: -0.923 local terms energy: -159.385404 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -23.173 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: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -349.249282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.249282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.249282 (E_RNA) where: Base-Base interactions energy: -191.895 where: short stacking energy: -103.888 Base-Backbone interact. energy: -1.965 local terms energy: -155.389681 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -343.158410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.158410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.158410 (E_RNA) where: Base-Base interactions energy: -197.528 where: short stacking energy: -88.965 Base-Backbone interact. energy: 3.390 local terms energy: -149.020242 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -846.624893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.624893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.624893 (E_RNA) where: Base-Base interactions energy: -569.974 where: short stacking energy: -250.573 Base-Backbone interact. energy: -1.647 local terms energy: -275.003124 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -43.388 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -833.601283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.601283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.601283 (E_RNA) where: Base-Base interactions energy: -574.640 where: short stacking energy: -241.976 Base-Backbone interact. energy: -2.851 local terms energy: -256.110391 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -76.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -789.982936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.982936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.982936 (E_RNA) where: Base-Base interactions energy: -534.057 where: short stacking energy: -227.664 Base-Backbone interact. energy: -1.553 local terms energy: -254.372694 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -709.736599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.736599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.736599 (E_RNA) where: Base-Base interactions energy: -484.202 where: short stacking energy: -216.018 Base-Backbone interact. energy: -0.967 local terms energy: -224.566878 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -59.984 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: 418 Temperature: 1.100000 Total energy: -726.604990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.604990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.604990 (E_RNA) where: Base-Base interactions energy: -487.572 where: short stacking energy: -221.301 Base-Backbone interact. energy: -1.474 local terms energy: -237.559133 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -70.562 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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -662.960089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.960089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.960089 (E_RNA) where: Base-Base interactions energy: -449.586 where: short stacking energy: -208.835 Base-Backbone interact. energy: -1.105 local terms energy: -212.268950 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -22.186 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: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -659.945771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.945771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.945771 (E_RNA) where: Base-Base interactions energy: -453.582 where: short stacking energy: -193.134 Base-Backbone interact. energy: -0.912 local terms energy: -205.450926 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -58.565 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -437.882307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.882307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.882307 (E_RNA) where: Base-Base interactions energy: -272.217 where: short stacking energy: -127.110 Base-Backbone interact. energy: -0.758 local terms energy: -164.907091 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -339.757459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.757459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.757459 (E_RNA) where: Base-Base interactions energy: -199.298 where: short stacking energy: -93.051 Base-Backbone interact. energy: -1.209 local terms energy: -139.250219 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -1.862 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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -321.823241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.823241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.823241 (E_RNA) where: Base-Base interactions energy: -182.243 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.874 local terms energy: -138.705842 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -842.040028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.040028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.040028 (E_RNA) where: Base-Base interactions energy: -582.323 where: short stacking energy: -252.253 Base-Backbone interact. energy: -3.058 local terms energy: -256.659155 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -71.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -833.051174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.051174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.051174 (E_RNA) where: Base-Base interactions energy: -578.308 where: short stacking energy: -227.501 Base-Backbone interact. energy: 0.273 local terms energy: -255.016249 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -72.431 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: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -810.715771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.715771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.715771 (E_RNA) where: Base-Base interactions energy: -551.513 where: short stacking energy: -228.891 Base-Backbone interact. energy: -1.266 local terms energy: -257.936552 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -73.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -734.693644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.693644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.693644 (E_RNA) where: Base-Base interactions energy: -496.105 where: short stacking energy: -229.311 Base-Backbone interact. energy: -0.590 local terms energy: -237.998993 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -66.253 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: 419 Temperature: 1.100000 Total energy: -697.371279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.371279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.371279 (E_RNA) where: Base-Base interactions energy: -465.524 where: short stacking energy: -219.140 Base-Backbone interact. energy: -0.108 local terms energy: -231.738913 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -662.080185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.080185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.080185 (E_RNA) where: Base-Base interactions energy: -440.632 where: short stacking energy: -201.863 Base-Backbone interact. energy: -0.674 local terms energy: -220.774679 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -56.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -627.182188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.182188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.182188 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -195.457 Base-Backbone interact. energy: -0.727 local terms energy: -190.319999 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -54.179 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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -439.915747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.915747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.915747 (E_RNA) where: Base-Base interactions energy: -265.226 where: short stacking energy: -121.477 Base-Backbone interact. energy: 2.340 local terms energy: -177.029896 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -305.137044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.137044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.137044 (E_RNA) where: Base-Base interactions energy: -157.862 where: short stacking energy: -89.877 Base-Backbone interact. energy: -2.106 local terms energy: -145.169497 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -13.839 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: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -342.167006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.167006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.167006 (E_RNA) where: Base-Base interactions energy: -196.985 where: short stacking energy: -103.556 Base-Backbone interact. energy: 0.217 local terms energy: -145.399665 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -16.926 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: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -847.624413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.624413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.624413 (E_RNA) where: Base-Base interactions energy: -579.739 where: short stacking energy: -253.670 Base-Backbone interact. energy: -2.461 local terms energy: -265.424155 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -73.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -828.638643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.638643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.638643 (E_RNA) where: Base-Base interactions energy: -570.891 where: short stacking energy: -245.588 Base-Backbone interact. energy: -0.735 local terms energy: -257.011732 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -70.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -790.655951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.655951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.655951 (E_RNA) where: Base-Base interactions energy: -529.706 where: short stacking energy: -219.268 Base-Backbone interact. energy: -0.399 local terms energy: -260.550671 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -65.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -711.009650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.009650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.009650 (E_RNA) where: Base-Base interactions energy: -483.156 where: short stacking energy: -206.279 Base-Backbone interact. energy: -0.220 local terms energy: -227.633705 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -55.956 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -688.362236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.362236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.362236 (E_RNA) where: Base-Base interactions energy: -464.019 where: short stacking energy: -209.820 Base-Backbone interact. energy: -2.162 local terms energy: -222.181319 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -57.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -686.057511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.057511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.057511 (E_RNA) where: Base-Base interactions energy: -455.224 where: short stacking energy: -215.181 Base-Backbone interact. energy: -1.243 local terms energy: -229.590098 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -61.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -604.105357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.105357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.105357 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -184.530 Base-Backbone interact. energy: 0.065 local terms energy: -202.360550 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -444.023635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.023635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.023635 (E_RNA) where: Base-Base interactions energy: -284.505 where: short stacking energy: -125.341 Base-Backbone interact. energy: 0.461 local terms energy: -159.979117 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -318.993357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.993357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.993357 (E_RNA) where: Base-Base interactions energy: -172.227 where: short stacking energy: -85.508 Base-Backbone interact. energy: -1.383 local terms energy: -145.383062 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -3.184 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: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -301.957255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.957255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.957255 (E_RNA) where: Base-Base interactions energy: -167.655 where: short stacking energy: -92.767 Base-Backbone interact. energy: -0.635 local terms energy: -133.666923 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -854.963444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.963444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.963444 (E_RNA) where: Base-Base interactions energy: -596.190 where: short stacking energy: -252.581 Base-Backbone interact. energy: -1.831 local terms energy: -256.942453 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -69.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -828.504933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.504933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.504933 (E_RNA) where: Base-Base interactions energy: -564.496 where: short stacking energy: -231.821 Base-Backbone interact. energy: -0.461 local terms energy: -263.548514 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -75.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -785.707191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.707191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.707191 (E_RNA) where: Base-Base interactions energy: -533.524 where: short stacking energy: -219.563 Base-Backbone interact. energy: -0.796 local terms energy: -251.386792 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -66.398 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -713.298917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.298917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.298917 (E_RNA) where: Base-Base interactions energy: -485.500 where: short stacking energy: -211.926 Base-Backbone interact. energy: -1.185 local terms energy: -226.614188 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -60.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -704.573192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.573192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.573192 (E_RNA) where: Base-Base interactions energy: -477.135 where: short stacking energy: -202.717 Base-Backbone interact. energy: -0.233 local terms energy: -227.204408 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -32.305 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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -705.522802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.522802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.522802 (E_RNA) where: Base-Base interactions energy: -483.774 where: short stacking energy: -212.078 Base-Backbone interact. energy: -1.651 local terms energy: -220.097270 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -58.911 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -615.538864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.538864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.538864 (E_RNA) where: Base-Base interactions energy: -407.536 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.633 local terms energy: -207.370183 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -410.244266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.244266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.244266 (E_RNA) where: Base-Base interactions energy: -232.437 where: short stacking energy: -118.084 Base-Backbone interact. energy: -1.901 local terms energy: -175.906055 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -27.138 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: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -370.324717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.324717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.324717 (E_RNA) where: Base-Base interactions energy: -208.790 where: short stacking energy: -118.482 Base-Backbone interact. energy: -2.548 local terms energy: -158.986081 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -278.696384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.696384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.696384 (E_RNA) where: Base-Base interactions energy: -148.280 where: short stacking energy: -86.013 Base-Backbone interact. energy: 0.775 local terms energy: -131.191909 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -843.709223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.709223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.709223 (E_RNA) where: Base-Base interactions energy: -579.431 where: short stacking energy: -233.523 Base-Backbone interact. energy: -1.635 local terms energy: -262.643221 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -69.092 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -828.902470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.902470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.902470 (E_RNA) where: Base-Base interactions energy: -577.635 where: short stacking energy: -240.701 Base-Backbone interact. energy: -2.297 local terms energy: -248.970440 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -70.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -810.762622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.762622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.762622 (E_RNA) where: Base-Base interactions energy: -570.040 where: short stacking energy: -242.486 Base-Backbone interact. energy: -0.547 local terms energy: -240.175163 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -67.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -735.131095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.131095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.131095 (E_RNA) where: Base-Base interactions energy: -503.907 where: short stacking energy: -226.107 Base-Backbone interact. energy: -0.476 local terms energy: -230.747592 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -66.295 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -710.457121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.457121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.457121 (E_RNA) where: Base-Base interactions energy: -484.340 where: short stacking energy: -215.493 Base-Backbone interact. energy: -0.711 local terms energy: -225.405786 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -64.634 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -697.385672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.385672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.385672 (E_RNA) where: Base-Base interactions energy: -480.794 where: short stacking energy: -206.134 Base-Backbone interact. energy: -0.701 local terms energy: -215.890178 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -59.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -616.432032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.432032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.432032 (E_RNA) where: Base-Base interactions energy: -415.004 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.453 local terms energy: -200.975600 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -33.051 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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -389.843702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.843702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.843702 (E_RNA) where: Base-Base interactions energy: -224.387 where: short stacking energy: -100.227 Base-Backbone interact. energy: -2.255 local terms energy: -163.202342 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -21.305 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: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -359.030296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.030296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.030296 (E_RNA) where: Base-Base interactions energy: -207.525 where: short stacking energy: -106.823 Base-Backbone interact. energy: 3.690 local terms energy: -155.196224 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -291.896671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896671 (E_RNA) where: Base-Base interactions energy: -156.799 where: short stacking energy: -76.953 Base-Backbone interact. energy: -2.944 local terms energy: -132.153330 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -846.453536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.453536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.453536 (E_RNA) where: Base-Base interactions energy: -586.187 where: short stacking energy: -248.452 Base-Backbone interact. energy: -0.480 local terms energy: -259.786804 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -69.266 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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -844.971112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.971112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.971112 (E_RNA) where: Base-Base interactions energy: -581.540 where: short stacking energy: -253.658 Base-Backbone interact. energy: -1.491 local terms energy: -261.940432 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -33.413 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: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -792.525891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.525891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.525891 (E_RNA) where: Base-Base interactions energy: -549.242 where: short stacking energy: -231.663 Base-Backbone interact. energy: -0.996 local terms energy: -242.287759 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -64.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -717.582491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.582491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.582491 (E_RNA) where: Base-Base interactions energy: -488.521 where: short stacking energy: -205.578 Base-Backbone interact. energy: -0.222 local terms energy: -228.839515 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -57.298 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -701.653867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.653867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.653867 (E_RNA) where: Base-Base interactions energy: -460.749 where: short stacking energy: -207.054 Base-Backbone interact. energy: -1.443 local terms energy: -239.461944 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -72.785 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -667.912887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.912887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.912887 (E_RNA) where: Base-Base interactions energy: -448.038 where: short stacking energy: -206.514 Base-Backbone interact. energy: 0.300 local terms energy: -220.175023 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -617.296367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.296367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.296367 (E_RNA) where: Base-Base interactions energy: -419.111 where: short stacking energy: -186.931 Base-Backbone interact. energy: -0.992 local terms energy: -197.193254 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -344.246880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.246880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.246880 (E_RNA) where: Base-Base interactions energy: -197.011 where: short stacking energy: -94.392 Base-Backbone interact. energy: 0.676 local terms energy: -147.912504 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -368.012233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.012233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.012233 (E_RNA) where: Base-Base interactions energy: -220.559 where: short stacking energy: -108.057 Base-Backbone interact. energy: 0.457 local terms energy: -147.910320 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -17.790 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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -209.290068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.290068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.290068 (E_RNA) where: Base-Base interactions energy: -80.714 where: short stacking energy: -72.004 Base-Backbone interact. energy: -0.488 local terms energy: -128.087734 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: 11.092 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: 424 Temperature: 0.900000 Total energy: -842.460501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.460501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.460501 (E_RNA) where: Base-Base interactions energy: -574.259 where: short stacking energy: -251.884 Base-Backbone interact. energy: -1.766 local terms energy: -266.435120 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -74.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -826.500343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.500343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.500343 (E_RNA) where: Base-Base interactions energy: -586.307 where: short stacking energy: -244.462 Base-Backbone interact. energy: -0.776 local terms energy: -239.416690 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -71.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -793.839332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.839332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.839332 (E_RNA) where: Base-Base interactions energy: -553.634 where: short stacking energy: -235.771 Base-Backbone interact. energy: 0.898 local terms energy: -241.103167 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -28.999 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: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -728.885011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.885011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.885011 (E_RNA) where: Base-Base interactions energy: -501.828 where: short stacking energy: -214.968 Base-Backbone interact. energy: 3.320 local terms energy: -230.377269 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -61.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -706.542396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.542396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.542396 (E_RNA) where: Base-Base interactions energy: -474.595 where: short stacking energy: -208.680 Base-Backbone interact. energy: -1.156 local terms energy: -230.791741 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -680.057154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.057154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.057154 (E_RNA) where: Base-Base interactions energy: -453.438 where: short stacking energy: -213.372 Base-Backbone interact. energy: -1.780 local terms energy: -224.839377 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -61.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -624.332643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.332643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.332643 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -178.970 Base-Backbone interact. energy: -1.304 local terms energy: -197.627210 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -50.151 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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -324.702580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.702580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.702580 (E_RNA) where: Base-Base interactions energy: -160.871 where: short stacking energy: -105.029 Base-Backbone interact. energy: -1.317 local terms energy: -162.514496 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -12.500 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: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -340.388406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.388406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.388406 (E_RNA) where: Base-Base interactions energy: -184.998 where: short stacking energy: -97.162 Base-Backbone interact. energy: 1.091 local terms energy: -156.480912 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -14.219 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: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -204.424547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.424547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.424547 (E_RNA) where: Base-Base interactions energy: -70.372 where: short stacking energy: -55.568 Base-Backbone interact. energy: -0.467 local terms energy: -133.586199 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: 8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -853.488513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.488513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.488513 (E_RNA) where: Base-Base interactions energy: -580.855 where: short stacking energy: -240.356 Base-Backbone interact. energy: -1.576 local terms energy: -271.057042 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -70.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -821.651893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.651893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.651893 (E_RNA) where: Base-Base interactions energy: -560.452 where: short stacking energy: -226.020 Base-Backbone interact. energy: -0.819 local terms energy: -260.380225 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -69.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -806.680167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.680167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.680167 (E_RNA) where: Base-Base interactions energy: -556.428 where: short stacking energy: -236.846 Base-Backbone interact. energy: -0.449 local terms energy: -249.802794 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -71.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -704.219878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.219878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.219878 (E_RNA) where: Base-Base interactions energy: -458.286 where: short stacking energy: -208.298 Base-Backbone interact. energy: -1.461 local terms energy: -244.472204 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -59.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -722.687221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.687221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.687221 (E_RNA) where: Base-Base interactions energy: -497.775 where: short stacking energy: -217.313 Base-Backbone interact. energy: -3.041 local terms energy: -221.871484 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -65.816 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: 425 Temperature: 1.150000 Total energy: -692.542838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.542838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.542838 (E_RNA) where: Base-Base interactions energy: -469.610 where: short stacking energy: -218.359 Base-Backbone interact. energy: -0.226 local terms energy: -222.707042 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -635.791989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.791989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.791989 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -189.682 Base-Backbone interact. energy: -0.778 local terms energy: -205.552490 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -59.849 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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -326.836784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.836784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.836784 (E_RNA) where: Base-Base interactions energy: -179.711 where: short stacking energy: -97.056 Base-Backbone interact. energy: -1.472 local terms energy: -145.654538 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -3.276 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: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -306.047582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.047582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.047582 (E_RNA) where: Base-Base interactions energy: -154.243 where: short stacking energy: -76.459 Base-Backbone interact. energy: -1.500 local terms energy: -150.304613 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: 6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -226.231088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.231088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.231088 (E_RNA) where: Base-Base interactions energy: -94.002 where: short stacking energy: -76.140 Base-Backbone interact. energy: -0.488 local terms energy: -131.740366 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -841.994959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.994959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.994959 (E_RNA) where: Base-Base interactions energy: -583.736 where: short stacking energy: -249.759 Base-Backbone interact. energy: -0.740 local terms energy: -257.518781 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -73.726 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: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -831.230266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.230266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.230266 (E_RNA) where: Base-Base interactions energy: -579.234 where: short stacking energy: -240.097 Base-Backbone interact. energy: -0.428 local terms energy: -251.568033 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -797.975889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.975889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.975889 (E_RNA) where: Base-Base interactions energy: -549.934 where: short stacking energy: -217.330 Base-Backbone interact. energy: -0.953 local terms energy: -247.089166 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -717.109606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.109606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.109606 (E_RNA) where: Base-Base interactions energy: -492.924 where: short stacking energy: -227.649 Base-Backbone interact. energy: -1.106 local terms energy: -223.080461 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -57.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -709.652339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.652339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.652339 (E_RNA) where: Base-Base interactions energy: -466.236 where: short stacking energy: -217.707 Base-Backbone interact. energy: 1.541 local terms energy: -244.957399 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -59.686 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -680.532827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.532827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.532827 (E_RNA) where: Base-Base interactions energy: -468.942 where: short stacking energy: -217.071 Base-Backbone interact. energy: -0.704 local terms energy: -210.887618 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -60.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -660.925896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.925896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.925896 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -192.368 Base-Backbone interact. energy: -0.726 local terms energy: -223.581379 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -295.315047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.315047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.315047 (E_RNA) where: Base-Base interactions energy: -139.305 where: short stacking energy: -73.482 Base-Backbone interact. energy: 0.745 local terms energy: -156.755471 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -340.828597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.828597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.828597 (E_RNA) where: Base-Base interactions energy: -190.694 where: short stacking energy: -96.279 Base-Backbone interact. energy: -0.713 local terms energy: -149.421064 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -200.210774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.210774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.210774 (E_RNA) where: Base-Base interactions energy: -68.431 where: short stacking energy: -54.186 Base-Backbone interact. energy: 1.721 local terms energy: -133.501057 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: 5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -831.197438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.197438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.197438 (E_RNA) where: Base-Base interactions energy: -568.176 where: short stacking energy: -260.870 Base-Backbone interact. energy: -0.985 local terms energy: -262.036444 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -73.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -816.547255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.547255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.547255 (E_RNA) where: Base-Base interactions energy: -573.045 where: short stacking energy: -238.806 Base-Backbone interact. energy: -1.390 local terms energy: -242.112349 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -66.172 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: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -810.996918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.996918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.996918 (E_RNA) where: Base-Base interactions energy: -576.195 where: short stacking energy: -235.826 Base-Backbone interact. energy: -1.244 local terms energy: -233.557329 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -65.684 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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -723.147155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.147155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.147155 (E_RNA) where: Base-Base interactions energy: -499.473 where: short stacking energy: -213.162 Base-Backbone interact. energy: -3.628 local terms energy: -220.046438 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -64.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -713.773946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.773946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.773946 (E_RNA) where: Base-Base interactions energy: -491.807 where: short stacking energy: -239.451 Base-Backbone interact. energy: -0.331 local terms energy: -221.635704 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -67.052 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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -657.987280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.987280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.987280 (E_RNA) where: Base-Base interactions energy: -448.683 where: short stacking energy: -183.690 Base-Backbone interact. energy: -1.213 local terms energy: -208.090987 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -55.166 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: 427 Temperature: 1.200000 Total energy: -669.754624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.754624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.754624 (E_RNA) where: Base-Base interactions energy: -457.847 where: short stacking energy: -234.563 Base-Backbone interact. energy: -1.069 local terms energy: -210.838068 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -396.438732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.438732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.438732 (E_RNA) where: Base-Base interactions energy: -237.464 where: short stacking energy: -127.296 Base-Backbone interact. energy: 0.378 local terms energy: -159.352642 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -24.329 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: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -298.042798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.042798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.042798 (E_RNA) where: Base-Base interactions energy: -145.584 where: short stacking energy: -68.717 Base-Backbone interact. energy: 2.571 local terms energy: -155.029017 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -204.935505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.935505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.935505 (E_RNA) where: Base-Base interactions energy: -72.491 where: short stacking energy: -72.200 Base-Backbone interact. energy: -1.653 local terms energy: -130.792128 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: 11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -828.212740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.212740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.212740 (E_RNA) where: Base-Base interactions energy: -576.547 where: short stacking energy: -227.565 Base-Backbone interact. energy: -1.315 local terms energy: -250.351148 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -40.229 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -818.961390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.961390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.961390 (E_RNA) where: Base-Base interactions energy: -573.579 where: short stacking energy: -239.821 Base-Backbone interact. energy: -0.051 local terms energy: -245.331020 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -70.690 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: 428 Temperature: 1.000000 Total energy: -817.139633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.139633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.139633 (E_RNA) where: Base-Base interactions energy: -570.676 where: short stacking energy: -219.158 Base-Backbone interact. energy: -0.252 local terms energy: -246.212413 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -66.460 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: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -709.861311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.861311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.861311 (E_RNA) where: Base-Base interactions energy: -461.049 where: short stacking energy: -198.358 Base-Backbone interact. energy: -0.786 local terms energy: -248.026318 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -60.663 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: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -680.579758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.579758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.579758 (E_RNA) where: Base-Base interactions energy: -464.601 where: short stacking energy: -196.860 Base-Backbone interact. energy: -0.455 local terms energy: -215.523128 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -57.939 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -719.329762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.329762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.329762 (E_RNA) where: Base-Base interactions energy: -474.820 where: short stacking energy: -217.977 Base-Backbone interact. energy: -0.430 local terms energy: -244.080150 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -72.643 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: 428 Temperature: 1.200000 Total energy: -655.190184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.190184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.190184 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -197.421 Base-Backbone interact. energy: -1.535 local terms energy: -225.738675 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -368.562276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.562276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.562276 (E_RNA) where: Base-Base interactions energy: -206.042 where: short stacking energy: -100.212 Base-Backbone interact. energy: 0.165 local terms energy: -162.685540 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -338.043815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.043815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.043815 (E_RNA) where: Base-Base interactions energy: -173.825 where: short stacking energy: -101.138 Base-Backbone interact. energy: -1.196 local terms energy: -163.022912 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -13.285 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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -211.631409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.631409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.631409 (E_RNA) where: Base-Base interactions energy: -68.597 where: short stacking energy: -64.788 Base-Backbone interact. energy: 2.804 local terms energy: -145.838649 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -849.878603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.878603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.878603 (E_RNA) where: Base-Base interactions energy: -592.538 where: short stacking energy: -248.687 Base-Backbone interact. energy: -1.599 local terms energy: -255.741633 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -74.353 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -823.622045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.622045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.622045 (E_RNA) where: Base-Base interactions energy: -561.595 where: short stacking energy: -235.773 Base-Backbone interact. energy: -0.532 local terms energy: -261.494993 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -71.270 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: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -804.442820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.442820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.442820 (E_RNA) where: Base-Base interactions energy: -553.986 where: short stacking energy: -229.561 Base-Backbone interact. energy: 0.715 local terms energy: -251.171672 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -64.847 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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -707.331133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.331133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.331133 (E_RNA) where: Base-Base interactions energy: -485.182 where: short stacking energy: -213.398 Base-Backbone interact. energy: 2.340 local terms energy: -224.489681 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -702.306675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.306675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.306675 (E_RNA) where: Base-Base interactions energy: -479.113 where: short stacking energy: -209.944 Base-Backbone interact. energy: -1.822 local terms energy: -221.371461 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -694.014959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.014959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.014959 (E_RNA) where: Base-Base interactions energy: -472.128 where: short stacking energy: -218.026 Base-Backbone interact. energy: -0.492 local terms energy: -221.395370 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -66.694 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -668.977141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.977141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.977141 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -205.036 Base-Backbone interact. energy: -0.283 local terms energy: -233.702445 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -58.479 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: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -340.121425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.121425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.121425 (E_RNA) where: Base-Base interactions energy: -182.081 where: short stacking energy: -106.940 Base-Backbone interact. energy: 0.054 local terms energy: -158.094579 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -313.274704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.274704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.274704 (E_RNA) where: Base-Base interactions energy: -171.574 where: short stacking energy: -82.072 Base-Backbone interact. energy: -1.448 local terms energy: -140.253006 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -4.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -247.350679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.350679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.350679 (E_RNA) where: Base-Base interactions energy: -110.404 where: short stacking energy: -71.711 Base-Backbone interact. energy: 2.598 local terms energy: -139.545189 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: 8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -837.133744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.133744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.133744 (E_RNA) where: Base-Base interactions energy: -587.416 where: short stacking energy: -247.584 Base-Backbone interact. energy: -1.085 local terms energy: -248.632126 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -789.555697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.555697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.555697 (E_RNA) where: Base-Base interactions energy: -538.948 where: short stacking energy: -220.081 Base-Backbone interact. energy: -2.678 local terms energy: -247.929812 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -789.288394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.288394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.288394 (E_RNA) where: Base-Base interactions energy: -564.723 where: short stacking energy: -237.093 Base-Backbone interact. energy: 0.904 local terms energy: -225.469640 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -715.615206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.615206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.615206 (E_RNA) where: Base-Base interactions energy: -476.196 where: short stacking energy: -226.835 Base-Backbone interact. energy: -0.430 local terms energy: -238.988486 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -65.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -682.818893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.818893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.818893 (E_RNA) where: Base-Base interactions energy: -461.415 where: short stacking energy: -193.378 Base-Backbone interact. energy: -0.288 local terms energy: -221.116743 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -644.246627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.246627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.246627 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -176.082 Base-Backbone interact. energy: -0.938 local terms energy: -210.668507 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -48.663 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: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -657.134064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.134064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.134064 (E_RNA) where: Base-Base interactions energy: -437.807 where: short stacking energy: -218.228 Base-Backbone interact. energy: -1.193 local terms energy: -218.134343 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -327.234210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.234210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.234210 (E_RNA) where: Base-Base interactions energy: -169.364 where: short stacking energy: -100.744 Base-Backbone interact. energy: -1.644 local terms energy: -156.226157 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -279.493645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.493645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.493645 (E_RNA) where: Base-Base interactions energy: -138.040 where: short stacking energy: -80.935 Base-Backbone interact. energy: -0.712 local terms energy: -140.742146 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: 4.947 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: 430 Temperature: 1.350000 Total energy: -287.547256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.547256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.547256 (E_RNA) where: Base-Base interactions energy: -162.872 where: short stacking energy: -93.525 Base-Backbone interact. energy: 2.798 local terms energy: -127.473461 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -846.550869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.550869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.550869 (E_RNA) where: Base-Base interactions energy: -588.244 where: short stacking energy: -253.381 Base-Backbone interact. energy: 0.190 local terms energy: -258.497322 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -69.785 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -816.405457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.405457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.405457 (E_RNA) where: Base-Base interactions energy: -574.084 where: short stacking energy: -233.182 Base-Backbone interact. energy: -1.483 local terms energy: -240.838132 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -71.999 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: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -798.268020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.268020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.268020 (E_RNA) where: Base-Base interactions energy: -549.896 where: short stacking energy: -222.809 Base-Backbone interact. energy: -0.684 local terms energy: -247.687825 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -67.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -705.185617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.185617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.185617 (E_RNA) where: Base-Base interactions energy: -477.151 where: short stacking energy: -217.557 Base-Backbone interact. energy: -0.439 local terms energy: -227.595291 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -730.291308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.291308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.291308 (E_RNA) where: Base-Base interactions energy: -485.050 where: short stacking energy: -225.766 Base-Backbone interact. energy: -0.187 local terms energy: -245.054130 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -71.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -695.768570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.768570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.768570 (E_RNA) where: Base-Base interactions energy: -471.713 where: short stacking energy: -216.599 Base-Backbone interact. energy: -0.157 local terms energy: -223.898248 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -67.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -641.427760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.427760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.427760 (E_RNA) where: Base-Base interactions energy: -443.127 where: short stacking energy: -193.780 Base-Backbone interact. energy: 3.583 local terms energy: -201.883986 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -339.692399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.692399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.692399 (E_RNA) where: Base-Base interactions energy: -185.998 where: short stacking energy: -110.877 Base-Backbone interact. energy: -1.029 local terms energy: -152.664944 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -14.626 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: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -228.802831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.802831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.802831 (E_RNA) where: Base-Base interactions energy: -96.489 where: short stacking energy: -74.904 Base-Backbone interact. energy: 0.452 local terms energy: -132.765652 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: 2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -308.728731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.728731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.728731 (E_RNA) where: Base-Base interactions energy: -145.910 where: short stacking energy: -80.146 Base-Backbone interact. energy: 0.420 local terms energy: -163.238702 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -858.257619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.257619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.257619 (E_RNA) where: Base-Base interactions energy: -595.996 where: short stacking energy: -263.877 Base-Backbone interact. energy: -0.809 local terms energy: -261.452749 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -70.628 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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -809.454628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.454628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.454628 (E_RNA) where: Base-Base interactions energy: -563.868 where: short stacking energy: -225.022 Base-Backbone interact. energy: -0.731 local terms energy: -244.855607 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -65.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -790.225035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.225035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.225035 (E_RNA) where: Base-Base interactions energy: -540.461 where: short stacking energy: -220.970 Base-Backbone interact. energy: -1.815 local terms energy: -247.949107 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -65.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -680.230018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.230018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.230018 (E_RNA) where: Base-Base interactions energy: -462.210 where: short stacking energy: -191.754 Base-Backbone interact. energy: -0.403 local terms energy: -217.616458 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -730.196651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.196651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.196651 (E_RNA) where: Base-Base interactions energy: -501.789 where: short stacking energy: -245.450 Base-Backbone interact. energy: -1.048 local terms energy: -227.359987 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -704.498127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.498127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.498127 (E_RNA) where: Base-Base interactions energy: -471.565 where: short stacking energy: -214.270 Base-Backbone interact. energy: -0.184 local terms energy: -232.749315 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -595.860825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.860825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860825 (E_RNA) where: Base-Base interactions energy: -387.670 where: short stacking energy: -163.645 Base-Backbone interact. energy: -1.705 local terms energy: -206.484905 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -325.839278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.839278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.839278 (E_RNA) where: Base-Base interactions energy: -155.209 where: short stacking energy: -83.447 Base-Backbone interact. energy: -0.864 local terms energy: -169.765795 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -320.567008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.567008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.567008 (E_RNA) where: Base-Base interactions energy: -166.356 where: short stacking energy: -96.123 Base-Backbone interact. energy: 1.413 local terms energy: -155.623846 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -223.493582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.493582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.493582 (E_RNA) where: Base-Base interactions energy: -106.039 where: short stacking energy: -78.268 Base-Backbone interact. energy: 1.747 local terms energy: -119.201742 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: 1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -855.336946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.336946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.336946 (E_RNA) where: Base-Base interactions energy: -597.200 where: short stacking energy: -249.860 Base-Backbone interact. energy: -0.182 local terms energy: -257.954805 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -72.882 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -812.246205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.246205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.246205 (E_RNA) where: Base-Base interactions energy: -578.006 where: short stacking energy: -253.444 Base-Backbone interact. energy: 1.344 local terms energy: -235.584139 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -71.430 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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -795.722840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.722840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.722840 (E_RNA) where: Base-Base interactions energy: -553.146 where: short stacking energy: -226.724 Base-Backbone interact. energy: -0.445 local terms energy: -242.131917 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -65.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -729.293556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.293556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.293556 (E_RNA) where: Base-Base interactions energy: -500.502 where: short stacking energy: -212.567 Base-Backbone interact. energy: -0.696 local terms energy: -228.095429 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -60.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -680.386423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.386423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.386423 (E_RNA) where: Base-Base interactions energy: -470.980 where: short stacking energy: -184.353 Base-Backbone interact. energy: -1.044 local terms energy: -208.361765 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -697.739923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.739923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.739923 (E_RNA) where: Base-Base interactions energy: -460.658 where: short stacking energy: -210.848 Base-Backbone interact. energy: -1.148 local terms energy: -235.934076 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -635.467331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.467331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.467331 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -180.095 Base-Backbone interact. energy: -0.841 local terms energy: -195.187412 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -296.768377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.768377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.768377 (E_RNA) where: Base-Base interactions energy: -152.330 where: short stacking energy: -99.640 Base-Backbone interact. energy: -0.396 local terms energy: -144.042169 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -298.355190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.355190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.355190 (E_RNA) where: Base-Base interactions energy: -145.873 where: short stacking energy: -86.942 Base-Backbone interact. energy: -0.924 local terms energy: -151.558132 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -206.061957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.061957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.061957 (E_RNA) where: Base-Base interactions energy: -73.243 where: short stacking energy: -65.651 Base-Backbone interact. energy: -0.831 local terms energy: -131.987754 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: 0.781 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: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -853.382583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.382583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.382583 (E_RNA) where: Base-Base interactions energy: -584.115 where: short stacking energy: -260.014 Base-Backbone interact. energy: -0.224 local terms energy: -269.043319 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -73.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -819.426053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.426053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.426053 (E_RNA) where: Base-Base interactions energy: -566.084 where: short stacking energy: -255.286 Base-Backbone interact. energy: -0.208 local terms energy: -253.134282 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -36.523 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: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -793.775368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.775368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.775368 (E_RNA) where: Base-Base interactions energy: -552.739 where: short stacking energy: -224.872 Base-Backbone interact. energy: 0.664 local terms energy: -241.700459 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -72.188 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -744.519432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.519432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.519432 (E_RNA) where: Base-Base interactions energy: -495.201 where: short stacking energy: -226.715 Base-Backbone interact. energy: -0.591 local terms energy: -248.727884 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -707.143526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.143526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.143526 (E_RNA) where: Base-Base interactions energy: -456.732 where: short stacking energy: -224.894 Base-Backbone interact. energy: -0.075 local terms energy: -250.336646 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -66.666 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: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -658.882056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.882056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.882056 (E_RNA) where: Base-Base interactions energy: -446.556 where: short stacking energy: -207.679 Base-Backbone interact. energy: -0.226 local terms energy: -212.100451 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -54.934 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: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -637.306063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.306063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.306063 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -184.441 Base-Backbone interact. energy: -0.825 local terms energy: -209.243034 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -329.791614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.791614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.791614 (E_RNA) where: Base-Base interactions energy: -180.599 where: short stacking energy: -107.941 Base-Backbone interact. energy: -0.398 local terms energy: -148.794856 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -307.713965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.713965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.713965 (E_RNA) where: Base-Base interactions energy: -154.018 where: short stacking energy: -84.041 Base-Backbone interact. energy: 1.443 local terms energy: -155.138718 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -9.820 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: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -225.096069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.096069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.096069 (E_RNA) where: Base-Base interactions energy: -102.248 where: short stacking energy: -61.585 Base-Backbone interact. energy: -0.460 local terms energy: -122.387938 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -5.662 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: 435 Temperature: 0.900000 Total energy: -842.396407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.396407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.396407 (E_RNA) where: Base-Base interactions energy: -593.621 where: short stacking energy: -259.889 Base-Backbone interact. energy: -1.025 local terms energy: -247.750702 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -71.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -838.718318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.718318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.718318 (E_RNA) where: Base-Base interactions energy: -578.336 where: short stacking energy: -255.948 Base-Backbone interact. energy: 0.014 local terms energy: -260.396219 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -77.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -784.670773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.670773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.670773 (E_RNA) where: Base-Base interactions energy: -542.380 where: short stacking energy: -232.437 Base-Backbone interact. energy: -1.652 local terms energy: -240.638778 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -725.386090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.386090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.386090 (E_RNA) where: Base-Base interactions energy: -484.587 where: short stacking energy: -223.364 Base-Backbone interact. energy: 2.623 local terms energy: -243.421143 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -64.098 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: 435 Temperature: 1.100000 Total energy: -694.961636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.961636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.961636 (E_RNA) where: Base-Base interactions energy: -449.991 where: short stacking energy: -203.104 Base-Backbone interact. energy: -0.534 local terms energy: -244.435940 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -643.242066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.242066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.242066 (E_RNA) where: Base-Base interactions energy: -430.547 where: short stacking energy: -189.380 Base-Backbone interact. energy: 0.129 local terms energy: -212.823991 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -59.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -616.978068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.978068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.978068 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -179.420 Base-Backbone interact. energy: 0.783 local terms energy: -196.200686 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -359.215975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.215975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.215975 (E_RNA) where: Base-Base interactions energy: -186.146 where: short stacking energy: -91.197 Base-Backbone interact. energy: -0.322 local terms energy: -172.748058 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -347.203556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.203556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.203556 (E_RNA) where: Base-Base interactions energy: -196.295 where: short stacking energy: -121.210 Base-Backbone interact. energy: 2.615 local terms energy: -153.523675 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -222.054704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.054704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.054704 (E_RNA) where: Base-Base interactions energy: -90.644 where: short stacking energy: -62.452 Base-Backbone interact. energy: -0.023 local terms energy: -131.386857 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: 4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -850.748596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.748596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.748596 (E_RNA) where: Base-Base interactions energy: -588.761 where: short stacking energy: -260.952 Base-Backbone interact. energy: -1.934 local terms energy: -260.053369 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -75.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -812.640395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.640395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.640395 (E_RNA) where: Base-Base interactions energy: -575.225 where: short stacking energy: -241.517 Base-Backbone interact. energy: -0.690 local terms energy: -236.725593 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -66.648 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: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -759.182208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.182208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.182208 (E_RNA) where: Base-Base interactions energy: -525.153 where: short stacking energy: -235.381 Base-Backbone interact. energy: -0.304 local terms energy: -233.724985 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -64.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -781.092481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.092481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.092481 (E_RNA) where: Base-Base interactions energy: -535.120 where: short stacking energy: -217.951 Base-Backbone interact. energy: -0.556 local terms energy: -245.417142 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -684.561064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.561064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.561064 (E_RNA) where: Base-Base interactions energy: -457.482 where: short stacking energy: -215.027 Base-Backbone interact. energy: -0.230 local terms energy: -226.849641 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -63.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -647.796882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.796882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.796882 (E_RNA) where: Base-Base interactions energy: -449.088 where: short stacking energy: -202.411 Base-Backbone interact. energy: -1.642 local terms energy: -197.067460 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -57.698 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: 436 Temperature: 1.200000 Total energy: -603.801149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.801149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.801149 (E_RNA) where: Base-Base interactions energy: -412.003 where: short stacking energy: -180.995 Base-Backbone interact. energy: -0.058 local terms energy: -191.740068 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -344.796016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.796016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.796016 (E_RNA) where: Base-Base interactions energy: -193.411 where: short stacking energy: -101.851 Base-Backbone interact. energy: 4.342 local terms energy: -155.726632 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -302.523306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.523306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.523306 (E_RNA) where: Base-Base interactions energy: -149.737 where: short stacking energy: -86.134 Base-Backbone interact. energy: 1.686 local terms energy: -154.471621 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -203.612646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.612646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.612646 (E_RNA) where: Base-Base interactions energy: -82.627 where: short stacking energy: -67.413 Base-Backbone interact. energy: -0.288 local terms energy: -120.697364 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: 1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -845.842173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.842173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.842173 (E_RNA) where: Base-Base interactions energy: -590.408 where: short stacking energy: -269.964 Base-Backbone interact. energy: -0.409 local terms energy: -255.025864 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -75.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -820.158706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.158706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.158706 (E_RNA) where: Base-Base interactions energy: -570.904 where: short stacking energy: -250.905 Base-Backbone interact. energy: -0.352 local terms energy: -248.901856 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -73.904 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: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -779.715715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.715715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.715715 (E_RNA) where: Base-Base interactions energy: -530.881 where: short stacking energy: -232.872 Base-Backbone interact. energy: 2.789 local terms energy: -251.622804 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -64.533 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: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -796.902241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.902241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.902241 (E_RNA) where: Base-Base interactions energy: -551.605 where: short stacking energy: -227.431 Base-Backbone interact. energy: -0.452 local terms energy: -244.845235 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -73.781 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: 437 Temperature: 1.100000 Total energy: -688.104840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.104840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.104840 (E_RNA) where: Base-Base interactions energy: -468.381 where: short stacking energy: -227.613 Base-Backbone interact. energy: -0.277 local terms energy: -219.446526 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -60.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -669.791981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.791981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.791981 (E_RNA) where: Base-Base interactions energy: -477.539 where: short stacking energy: -203.213 Base-Backbone interact. energy: 2.841 local terms energy: -195.093788 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -55.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -633.575818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.575818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.575818 (E_RNA) where: Base-Base interactions energy: -416.318 where: short stacking energy: -186.641 Base-Backbone interact. energy: -0.180 local terms energy: -217.077404 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -53.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -369.992476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.992476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.992476 (E_RNA) where: Base-Base interactions energy: -202.987 where: short stacking energy: -105.087 Base-Backbone interact. energy: -0.003 local terms energy: -167.002399 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -309.625975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.625975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.625975 (E_RNA) where: Base-Base interactions energy: -172.413 where: short stacking energy: -98.494 Base-Backbone interact. energy: -0.688 local terms energy: -136.524884 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -201.505180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.505180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.505180 (E_RNA) where: Base-Base interactions energy: -75.931 where: short stacking energy: -68.844 Base-Backbone interact. energy: 0.146 local terms energy: -125.720736 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: 2.076 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: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -826.445302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.445302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.445302 (E_RNA) where: Base-Base interactions energy: -569.356 where: short stacking energy: -236.767 Base-Backbone interact. energy: -1.123 local terms energy: -255.967233 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -70.638 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -843.028876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.028876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.028876 (E_RNA) where: Base-Base interactions energy: -577.602 where: short stacking energy: -263.587 Base-Backbone interact. energy: -1.095 local terms energy: -264.330900 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -72.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -784.930456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.930456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.930456 (E_RNA) where: Base-Base interactions energy: -533.293 where: short stacking energy: -237.740 Base-Backbone interact. energy: 1.650 local terms energy: -253.288101 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -70.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -781.918537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.918537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.918537 (E_RNA) where: Base-Base interactions energy: -541.914 where: short stacking energy: -226.828 Base-Backbone interact. energy: -0.393 local terms energy: -239.611196 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -695.724494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.724494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.724494 (E_RNA) where: Base-Base interactions energy: -462.956 where: short stacking energy: -223.810 Base-Backbone interact. energy: 0.124 local terms energy: -232.892674 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -681.749752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.749752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.749752 (E_RNA) where: Base-Base interactions energy: -465.843 where: short stacking energy: -223.475 Base-Backbone interact. energy: -0.529 local terms energy: -215.377843 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -56.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -629.831772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.831772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.831772 (E_RNA) where: Base-Base interactions energy: -425.892 where: short stacking energy: -172.941 Base-Backbone interact. energy: 1.382 local terms energy: -205.321767 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -308.922894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.922894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.922894 (E_RNA) where: Base-Base interactions energy: -140.473 where: short stacking energy: -91.700 Base-Backbone interact. energy: -1.155 local terms energy: -167.295035 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -309.876951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.876951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.876951 (E_RNA) where: Base-Base interactions energy: -161.506 where: short stacking energy: -87.354 Base-Backbone interact. energy: -0.762 local terms energy: -147.608597 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -10.671 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: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -196.649714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.649714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.649714 (E_RNA) where: Base-Base interactions energy: -71.658 where: short stacking energy: -51.169 Base-Backbone interact. energy: -0.490 local terms energy: -124.501618 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -835.424332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.424332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.424332 (E_RNA) where: Base-Base interactions energy: -580.418 where: short stacking energy: -235.492 Base-Backbone interact. energy: -1.752 local terms energy: -253.254535 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -826.903406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.903406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.903406 (E_RNA) where: Base-Base interactions energy: -577.695 where: short stacking energy: -247.886 Base-Backbone interact. energy: -1.815 local terms energy: -247.393158 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -69.813 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: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -767.336810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.336810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.336810 (E_RNA) where: Base-Base interactions energy: -518.857 where: short stacking energy: -233.284 Base-Backbone interact. energy: -0.028 local terms energy: -248.451534 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -76.827 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: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -766.026667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.026667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.026667 (E_RNA) where: Base-Base interactions energy: -538.287 where: short stacking energy: -216.839 Base-Backbone interact. energy: -0.791 local terms energy: -226.948714 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -61.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -674.814715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.814715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.814715 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -207.520 Base-Backbone interact. energy: -0.131 local terms energy: -232.801234 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -654.788565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.788565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.788565 (E_RNA) where: Base-Base interactions energy: -432.595 where: short stacking energy: -197.074 Base-Backbone interact. energy: -0.267 local terms energy: -221.927516 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -59.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -663.816165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.816165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.816165 (E_RNA) where: Base-Base interactions energy: -445.028 where: short stacking energy: -203.221 Base-Backbone interact. energy: -0.724 local terms energy: -218.064464 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -57.460 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -331.435410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.435410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.435410 (E_RNA) where: Base-Base interactions energy: -184.604 where: short stacking energy: -103.537 Base-Backbone interact. energy: -0.091 local terms energy: -146.739902 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -307.392292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.392292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.392292 (E_RNA) where: Base-Base interactions energy: -154.898 where: short stacking energy: -85.780 Base-Backbone interact. energy: -0.613 local terms energy: -151.881302 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -241.796674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.796674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.796674 (E_RNA) where: Base-Base interactions energy: -114.533 where: short stacking energy: -49.536 Base-Backbone interact. energy: -1.241 local terms energy: -126.022649 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: 5.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -829.464613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.464613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.464613 (E_RNA) where: Base-Base interactions energy: -562.165 where: short stacking energy: -239.667 Base-Backbone interact. energy: -2.737 local terms energy: -264.563171 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -808.669776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.669776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.669776 (E_RNA) where: Base-Base interactions energy: -555.483 where: short stacking energy: -224.535 Base-Backbone interact. energy: -3.284 local terms energy: -249.902628 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -65.962 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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -774.430183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.430183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.430183 (E_RNA) where: Base-Base interactions energy: -519.188 where: short stacking energy: -245.694 Base-Backbone interact. energy: -0.455 local terms energy: -254.787432 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -71.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -789.253400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.253400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.253400 (E_RNA) where: Base-Base interactions energy: -555.887 where: short stacking energy: -229.372 Base-Backbone interact. energy: -0.232 local terms energy: -233.134469 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -655.055502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.055502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.055502 (E_RNA) where: Base-Base interactions energy: -428.059 where: short stacking energy: -195.371 Base-Backbone interact. energy: -0.976 local terms energy: -226.020640 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -64.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -640.764259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.764259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.764259 (E_RNA) where: Base-Base interactions energy: -421.204 where: short stacking energy: -201.659 Base-Backbone interact. energy: -0.159 local terms energy: -219.400845 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -58.454 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -617.374442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.374442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.374442 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -184.730 Base-Backbone interact. energy: -0.967 local terms energy: -192.318960 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -326.295272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.295272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.295272 (E_RNA) where: Base-Base interactions energy: -177.418 where: short stacking energy: -108.716 Base-Backbone interact. energy: 3.602 local terms energy: -152.479016 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -319.425542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.425542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.425542 (E_RNA) where: Base-Base interactions energy: -155.562 where: short stacking energy: -103.183 Base-Backbone interact. energy: 0.510 local terms energy: -164.373327 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -267.939546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.939546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.939546 (E_RNA) where: Base-Base interactions energy: -129.910 where: short stacking energy: -61.953 Base-Backbone interact. energy: 3.252 local terms energy: -141.281664 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: 2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -853.697221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.697221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.697221 (E_RNA) where: Base-Base interactions energy: -596.220 where: short stacking energy: -256.996 Base-Backbone interact. energy: -0.998 local terms energy: -256.478920 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -73.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -811.947395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.947395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.947395 (E_RNA) where: Base-Base interactions energy: -564.885 where: short stacking energy: -240.963 Base-Backbone interact. energy: -1.692 local terms energy: -245.370338 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -70.623 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: 441 Temperature: 1.000000 Total energy: -770.449064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.449064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.449064 (E_RNA) where: Base-Base interactions energy: -524.582 where: short stacking energy: -239.721 Base-Backbone interact. energy: -0.414 local terms energy: -245.453033 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -788.341058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.341058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.341058 (E_RNA) where: Base-Base interactions energy: -553.800 where: short stacking energy: -218.996 Base-Backbone interact. energy: -1.941 local terms energy: -232.600313 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -59.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -678.891123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.891123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.891123 (E_RNA) where: Base-Base interactions energy: -445.634 where: short stacking energy: -206.238 Base-Backbone interact. energy: -0.919 local terms energy: -232.337644 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -59.449 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -664.601004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.601004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.601004 (E_RNA) where: Base-Base interactions energy: -435.574 where: short stacking energy: -196.338 Base-Backbone interact. energy: -1.292 local terms energy: -227.735946 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -52.090 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: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -638.209373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.209373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.209373 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -167.904 Base-Backbone interact. energy: 2.450 local terms energy: -207.905258 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -45.375 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: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -350.934300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.934300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.934300 (E_RNA) where: Base-Base interactions energy: -182.860 where: short stacking energy: -91.502 Base-Backbone interact. energy: -1.091 local terms energy: -166.983883 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -294.769924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.769924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.769924 (E_RNA) where: Base-Base interactions energy: -146.371 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.691 local terms energy: -147.707995 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: 8.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -307.700556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.700556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.700556 (E_RNA) where: Base-Base interactions energy: -167.872 where: short stacking energy: -97.848 Base-Backbone interact. energy: 0.946 local terms energy: -140.774360 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -848.864427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.864427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.864427 (E_RNA) where: Base-Base interactions energy: -583.791 where: short stacking energy: -255.059 Base-Backbone interact. energy: 1.379 local terms energy: -266.452280 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -72.616 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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -815.064340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.064340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.064340 (E_RNA) where: Base-Base interactions energy: -561.729 where: short stacking energy: -232.825 Base-Backbone interact. energy: -1.440 local terms energy: -251.895243 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -72.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -764.950883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.950883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.950883 (E_RNA) where: Base-Base interactions energy: -529.275 where: short stacking energy: -250.986 Base-Backbone interact. energy: -0.389 local terms energy: -235.287523 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -70.019 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: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -772.219027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.219027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.219027 (E_RNA) where: Base-Base interactions energy: -542.651 where: short stacking energy: -225.802 Base-Backbone interact. energy: -1.919 local terms energy: -227.649929 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -59.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -727.527506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.527506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.527506 (E_RNA) where: Base-Base interactions energy: -486.908 where: short stacking energy: -223.753 Base-Backbone interact. energy: -0.598 local terms energy: -240.020826 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -73.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -654.023279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.023279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.023279 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -211.285 Base-Backbone interact. energy: 2.552 local terms energy: -223.319797 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -63.342 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: 442 Temperature: 1.200000 Total energy: -669.727822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.727822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.727822 (E_RNA) where: Base-Base interactions energy: -464.880 where: short stacking energy: -184.626 Base-Backbone interact. energy: -0.737 local terms energy: -204.110582 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -387.908197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.908197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.908197 (E_RNA) where: Base-Base interactions energy: -211.958 where: short stacking energy: -107.543 Base-Backbone interact. energy: 0.952 local terms energy: -176.902339 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -32.046 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: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -306.406677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.406677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.406677 (E_RNA) where: Base-Base interactions energy: -165.277 where: short stacking energy: -92.044 Base-Backbone interact. energy: -1.022 local terms energy: -140.106864 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -270.575497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.575497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.575497 (E_RNA) where: Base-Base interactions energy: -119.627 where: short stacking energy: -80.196 Base-Backbone interact. energy: -1.636 local terms energy: -149.312695 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -860.312134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.312134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.312134 (E_RNA) where: Base-Base interactions energy: -609.666 where: short stacking energy: -278.274 Base-Backbone interact. energy: 1.737 local terms energy: -252.382686 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -75.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -796.940824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.940824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.940824 (E_RNA) where: Base-Base interactions energy: -551.302 where: short stacking energy: -219.894 Base-Backbone interact. energy: -0.277 local terms energy: -245.362331 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -64.155 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: 443 Temperature: 1.000000 Total energy: -761.818233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.818233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.818233 (E_RNA) where: Base-Base interactions energy: -512.235 where: short stacking energy: -222.176 Base-Backbone interact. energy: -0.215 local terms energy: -249.368126 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -78.103 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: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -780.114877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.114877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.114877 (E_RNA) where: Base-Base interactions energy: -546.092 where: short stacking energy: -233.724 Base-Backbone interact. energy: -1.444 local terms energy: -232.578781 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -67.875 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: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -729.813983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.813983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.813983 (E_RNA) where: Base-Base interactions energy: -491.650 where: short stacking energy: -223.790 Base-Backbone interact. energy: -0.945 local terms energy: -237.219254 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -72.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -646.108273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.108273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.108273 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -185.118 Base-Backbone interact. energy: 0.562 local terms energy: -203.372523 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -52.656 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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -643.670775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.670775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.670775 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -200.320 Base-Backbone interact. energy: -0.641 local terms energy: -208.426300 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -29.847 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: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -394.306477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.306477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.306477 (E_RNA) where: Base-Base interactions energy: -231.828 where: short stacking energy: -117.937 Base-Backbone interact. energy: -0.662 local terms energy: -161.815792 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -22.104 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: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -341.865048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.865048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.865048 (E_RNA) where: Base-Base interactions energy: -190.789 where: short stacking energy: -106.035 Base-Backbone interact. energy: 2.997 local terms energy: -154.073229 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -294.154584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.154584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.154584 (E_RNA) where: Base-Base interactions energy: -143.245 where: short stacking energy: -85.369 Base-Backbone interact. energy: 0.368 local terms energy: -151.278334 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -867.188157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.188157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.188157 (E_RNA) where: Base-Base interactions energy: -605.027 where: short stacking energy: -250.534 Base-Backbone interact. energy: -0.634 local terms energy: -261.527753 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -69.111 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -802.472690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.472690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.472690 (E_RNA) where: Base-Base interactions energy: -556.878 where: short stacking energy: -226.468 Base-Backbone interact. energy: -1.213 local terms energy: -244.382070 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -793.197567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.197567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.197567 (E_RNA) where: Base-Base interactions energy: -565.225 where: short stacking energy: -245.245 Base-Backbone interact. energy: -0.085 local terms energy: -227.887271 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -61.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -763.035803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.035803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.035803 (E_RNA) where: Base-Base interactions energy: -517.819 where: short stacking energy: -237.491 Base-Backbone interact. energy: 0.370 local terms energy: -245.586252 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -72.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -714.430962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.430962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.430962 (E_RNA) where: Base-Base interactions energy: -465.005 where: short stacking energy: -208.366 Base-Backbone interact. energy: 0.690 local terms energy: -250.115158 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -70.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -668.108147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.108147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.108147 (E_RNA) where: Base-Base interactions energy: -452.286 where: short stacking energy: -198.900 Base-Backbone interact. energy: -1.068 local terms energy: -214.754393 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -642.488207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.488207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.488207 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -187.787 Base-Backbone interact. energy: -1.293 local terms energy: -215.227955 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -369.543237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.543237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.543237 (E_RNA) where: Base-Base interactions energy: -181.450 where: short stacking energy: -94.203 Base-Backbone interact. energy: -0.613 local terms energy: -187.480461 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -348.395499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.395499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.395499 (E_RNA) where: Base-Base interactions energy: -200.544 where: short stacking energy: -116.602 Base-Backbone interact. energy: 1.747 local terms energy: -149.598432 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -304.412573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.412573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.412573 (E_RNA) where: Base-Base interactions energy: -143.220 where: short stacking energy: -91.208 Base-Backbone interact. energy: -0.316 local terms energy: -160.876222 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -860.134636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.134636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.134636 (E_RNA) where: Base-Base interactions energy: -607.343 where: short stacking energy: -255.470 Base-Backbone interact. energy: -0.278 local terms energy: -252.513484 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -70.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -815.185129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.185129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.185129 (E_RNA) where: Base-Base interactions energy: -574.401 where: short stacking energy: -244.779 Base-Backbone interact. energy: -0.285 local terms energy: -240.499996 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -74.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -783.741217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.741217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.741217 (E_RNA) where: Base-Base interactions energy: -553.789 where: short stacking energy: -212.561 Base-Backbone interact. energy: -1.073 local terms energy: -228.878664 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -59.326 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -792.317286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.317286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.317286 (E_RNA) where: Base-Base interactions energy: -555.282 where: short stacking energy: -245.525 Base-Backbone interact. energy: -0.284 local terms energy: -236.751347 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -68.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -753.490756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.490756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.490756 (E_RNA) where: Base-Base interactions energy: -516.174 where: short stacking energy: -210.297 Base-Backbone interact. energy: -0.119 local terms energy: -237.197826 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -68.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -650.131280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.131280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.131280 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -189.915 Base-Backbone interact. energy: -1.164 local terms energy: -215.650218 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -58.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -639.106270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.106270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.106270 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -192.475 Base-Backbone interact. energy: -0.578 local terms energy: -215.164710 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -52.505 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: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -396.688759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.688759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.688759 (E_RNA) where: Base-Base interactions energy: -240.017 where: short stacking energy: -98.880 Base-Backbone interact. energy: -0.874 local terms energy: -155.797543 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -339.210930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.210930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.210930 (E_RNA) where: Base-Base interactions energy: -190.219 where: short stacking energy: -83.905 Base-Backbone interact. energy: -1.116 local terms energy: -147.875675 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -9.965 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: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -281.652009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.652009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.652009 (E_RNA) where: Base-Base interactions energy: -151.100 where: short stacking energy: -72.858 Base-Backbone interact. energy: 0.040 local terms energy: -130.591289 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: 8.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -862.059777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.059777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.059777 (E_RNA) where: Base-Base interactions energy: -603.673 where: short stacking energy: -262.349 Base-Backbone interact. energy: 1.504 local terms energy: -259.890138 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -76.607 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -824.449895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.449895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.449895 (E_RNA) where: Base-Base interactions energy: -582.502 where: short stacking energy: -235.288 Base-Backbone interact. energy: -1.444 local terms energy: -240.503764 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -31.859 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: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -797.428507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.428507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.428507 (E_RNA) where: Base-Base interactions energy: -555.059 where: short stacking energy: -235.164 Base-Backbone interact. energy: 0.564 local terms energy: -242.933680 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -68.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -780.555410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.555410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.555410 (E_RNA) where: Base-Base interactions energy: -558.548 where: short stacking energy: -222.640 Base-Backbone interact. energy: -1.065 local terms energy: -220.942373 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -746.254806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.254806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.254806 (E_RNA) where: Base-Base interactions energy: -517.594 where: short stacking energy: -223.369 Base-Backbone interact. energy: -2.231 local terms energy: -226.428994 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -68.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -654.416199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.416199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.416199 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -180.580 Base-Backbone interact. energy: -0.727 local terms energy: -227.097014 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -52.544 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: 446 Temperature: 1.200000 Total energy: -632.157070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.157070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.157070 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -188.351 Base-Backbone interact. energy: 0.847 local terms energy: -209.068076 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -55.700 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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -408.789166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.789166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.789166 (E_RNA) where: Base-Base interactions energy: -243.674 where: short stacking energy: -133.909 Base-Backbone interact. energy: -1.668 local terms energy: -163.446689 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -319.872143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.872143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.872143 (E_RNA) where: Base-Base interactions energy: -166.274 where: short stacking energy: -91.015 Base-Backbone interact. energy: -0.991 local terms energy: -152.607599 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -281.062081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.062081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.062081 (E_RNA) where: Base-Base interactions energy: -157.963 where: short stacking energy: -95.374 Base-Backbone interact. energy: 0.796 local terms energy: -123.895914 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -1.868 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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -868.353630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.353630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.353630 (E_RNA) where: Base-Base interactions energy: -605.682 where: short stacking energy: -255.644 Base-Backbone interact. energy: 2.410 local terms energy: -265.082301 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -78.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -840.765485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.765485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.765485 (E_RNA) where: Base-Base interactions energy: -590.359 where: short stacking energy: -247.338 Base-Backbone interact. energy: -0.305 local terms energy: -250.101349 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -78.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -814.498458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.498458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.498458 (E_RNA) where: Base-Base interactions energy: -571.500 where: short stacking energy: -232.190 Base-Backbone interact. energy: 0.431 local terms energy: -243.428884 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -67.900 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: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -756.111261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.111261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.111261 (E_RNA) where: Base-Base interactions energy: -536.679 where: short stacking energy: -215.143 Base-Backbone interact. energy: -0.046 local terms energy: -219.386495 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -659.632774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.632774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.632774 (E_RNA) where: Base-Base interactions energy: -445.028 where: short stacking energy: -196.833 Base-Backbone interact. energy: -0.231 local terms energy: -214.373654 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -59.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -648.402182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.402182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.402182 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -184.645 Base-Backbone interact. energy: -0.701 local terms energy: -215.875251 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -649.891267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.891267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.891267 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -188.436 Base-Backbone interact. energy: 0.147 local terms energy: -219.304037 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -349.572245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.572245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.572245 (E_RNA) where: Base-Base interactions energy: -211.958 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.965 local terms energy: -136.648631 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -286.268942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.268942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.268942 (E_RNA) where: Base-Base interactions energy: -137.603 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.931 local terms energy: -147.735265 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -271.954462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.954462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.954462 (E_RNA) where: Base-Base interactions energy: -138.026 where: short stacking energy: -78.937 Base-Backbone interact. energy: 0.226 local terms energy: -134.154513 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -4.149 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -863.768479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.768479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.768479 (E_RNA) where: Base-Base interactions energy: -598.742 where: short stacking energy: -259.953 Base-Backbone interact. energy: -1.274 local terms energy: -263.752741 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -78.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -847.874503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.874503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.874503 (E_RNA) where: Base-Base interactions energy: -593.519 where: short stacking energy: -268.385 Base-Backbone interact. energy: 0.895 local terms energy: -255.250580 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -76.961 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: 448 Temperature: 1.000000 Total energy: -772.809812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.809812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.809812 (E_RNA) where: Base-Base interactions energy: -536.648 where: short stacking energy: -216.841 Base-Backbone interact. energy: -1.047 local terms energy: -235.115144 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -796.508067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.508067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.508067 (E_RNA) where: Base-Base interactions energy: -564.070 where: short stacking energy: -214.527 Base-Backbone interact. energy: 0.886 local terms energy: -233.324374 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -65.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -705.749109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.749109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.749109 (E_RNA) where: Base-Base interactions energy: -458.447 where: short stacking energy: -209.585 Base-Backbone interact. energy: -0.863 local terms energy: -246.438729 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -30.211 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: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -650.555292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.555292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.555292 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -205.735 Base-Backbone interact. energy: -1.009 local terms energy: -218.234533 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -620.291957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.291957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.291957 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -178.554 Base-Backbone interact. energy: -0.905 local terms energy: -205.027445 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -45.847 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -348.193399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.193399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.193399 (E_RNA) where: Base-Base interactions energy: -205.217 where: short stacking energy: -110.064 Base-Backbone interact. energy: -1.042 local terms energy: -141.934720 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -313.670721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.670721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.670721 (E_RNA) where: Base-Base interactions energy: -171.054 where: short stacking energy: -88.851 Base-Backbone interact. energy: 0.890 local terms energy: -143.506004 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -25.557 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: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -298.480228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.480228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.480228 (E_RNA) where: Base-Base interactions energy: -166.935 where: short stacking energy: -67.326 Base-Backbone interact. energy: -1.515 local terms energy: -130.030223 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -878.008102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.008102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.008102 (E_RNA) where: Base-Base interactions energy: -611.767 where: short stacking energy: -257.555 Base-Backbone interact. energy: -0.807 local terms energy: -265.433413 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -77.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -836.948333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.948333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.948333 (E_RNA) where: Base-Base interactions energy: -562.342 where: short stacking energy: -250.700 Base-Backbone interact. energy: -2.672 local terms energy: -271.934244 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -78.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -793.232706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.232706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.232706 (E_RNA) where: Base-Base interactions energy: -553.530 where: short stacking energy: -224.219 Base-Backbone interact. energy: -1.097 local terms energy: -238.605902 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -63.416 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -777.240313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.240313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.240313 (E_RNA) where: Base-Base interactions energy: -535.666 where: short stacking energy: -222.391 Base-Backbone interact. energy: -1.072 local terms energy: -240.502493 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -64.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -689.674672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.674672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.674672 (E_RNA) where: Base-Base interactions energy: -461.283 where: short stacking energy: -208.450 Base-Backbone interact. energy: -3.111 local terms energy: -225.280374 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -60.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -624.309259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.309259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.309259 (E_RNA) where: Base-Base interactions energy: -421.823 where: short stacking energy: -188.329 Base-Backbone interact. energy: -0.410 local terms energy: -202.076187 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -51.495 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: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -656.761916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.761916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.761916 (E_RNA) where: Base-Base interactions energy: -452.124 where: short stacking energy: -194.615 Base-Backbone interact. energy: -0.033 local terms energy: -204.605060 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -61.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -334.306812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.306812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.306812 (E_RNA) where: Base-Base interactions energy: -194.880 where: short stacking energy: -102.037 Base-Backbone interact. energy: 0.873 local terms energy: -140.300088 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -307.537174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.537174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.537174 (E_RNA) where: Base-Base interactions energy: -153.512 where: short stacking energy: -76.793 Base-Backbone interact. energy: 1.116 local terms energy: -155.140645 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -288.921488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.921488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.921488 (E_RNA) where: Base-Base interactions energy: -146.851 where: short stacking energy: -90.211 Base-Backbone interact. energy: 0.001 local terms energy: -142.070729 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -867.782376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.782376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.782376 (E_RNA) where: Base-Base interactions energy: -610.479 where: short stacking energy: -265.079 Base-Backbone interact. energy: 0.198 local terms energy: -257.501745 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -80.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -842.479348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.479348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.479348 (E_RNA) where: Base-Base interactions energy: -581.141 where: short stacking energy: -254.793 Base-Backbone interact. energy: 0.503 local terms energy: -261.841524 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -73.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -809.532102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.532102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.532102 (E_RNA) where: Base-Base interactions energy: -566.057 where: short stacking energy: -236.951 Base-Backbone interact. energy: 0.124 local terms energy: -243.598784 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -67.951 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: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -760.231658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.231658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.231658 (E_RNA) where: Base-Base interactions energy: -526.610 where: short stacking energy: -220.478 Base-Backbone interact. energy: -1.171 local terms energy: -232.450585 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -63.984 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: 450 Temperature: 1.100000 Total energy: -709.572698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.572698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.572698 (E_RNA) where: Base-Base interactions energy: -480.475 where: short stacking energy: -203.248 Base-Backbone interact. energy: 0.590 local terms energy: -229.688116 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -54.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -616.391895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.391895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.391895 (E_RNA) where: Base-Base interactions energy: -405.404 where: short stacking energy: -175.078 Base-Backbone interact. energy: -0.248 local terms energy: -210.739320 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -633.194140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.194140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.194140 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -183.460 Base-Backbone interact. energy: -0.351 local terms energy: -202.896911 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -53.391 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: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -340.143424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.143424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.143424 (E_RNA) where: Base-Base interactions energy: -171.316 where: short stacking energy: -89.103 Base-Backbone interact. energy: 0.610 local terms energy: -169.437591 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -23.223 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: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -398.442992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.442992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.442992 (E_RNA) where: Base-Base interactions energy: -229.631 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.577 local terms energy: -168.234599 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -281.087249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.087249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.087249 (E_RNA) where: Base-Base interactions energy: -129.148 where: short stacking energy: -80.967 Base-Backbone interact. energy: -2.528 local terms energy: -149.412012 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: 0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -872.475596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.475596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.475596 (E_RNA) where: Base-Base interactions energy: -595.269 where: short stacking energy: -263.495 Base-Backbone interact. energy: -1.219 local terms energy: -275.987346 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -80.739 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: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -840.190094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.190094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.190094 (E_RNA) where: Base-Base interactions energy: -572.930 where: short stacking energy: -257.167 Base-Backbone interact. energy: -1.007 local terms energy: -266.252964 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -77.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -803.391913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.391913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.391913 (E_RNA) where: Base-Base interactions energy: -553.390 where: short stacking energy: -235.738 Base-Backbone interact. energy: -0.129 local terms energy: -249.873052 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -67.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -756.165262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.165262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.165262 (E_RNA) where: Base-Base interactions energy: -515.494 where: short stacking energy: -222.852 Base-Backbone interact. energy: -2.091 local terms energy: -238.580118 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -33.706 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: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -682.881179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.881179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.881179 (E_RNA) where: Base-Base interactions energy: -443.665 where: short stacking energy: -212.734 Base-Backbone interact. energy: -0.642 local terms energy: -238.574299 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -64.577 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -669.764591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.764591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.764591 (E_RNA) where: Base-Base interactions energy: -459.719 where: short stacking energy: -212.412 Base-Backbone interact. energy: -1.181 local terms energy: -208.863771 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -642.991572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.991572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.991572 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -186.361 Base-Backbone interact. energy: -1.413 local terms energy: -215.438679 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -53.230 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -440.710992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.710992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.710992 (E_RNA) where: Base-Base interactions energy: -271.344 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.048 local terms energy: -169.319358 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -333.080254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.080254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.080254 (E_RNA) where: Base-Base interactions energy: -192.675 where: short stacking energy: -104.597 Base-Backbone interact. energy: -1.722 local terms energy: -138.682740 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -20.674 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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -327.953674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.953674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.953674 (E_RNA) where: Base-Base interactions energy: -185.757 where: short stacking energy: -104.295 Base-Backbone interact. energy: -1.812 local terms energy: -140.384698 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -25.211 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: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -861.719397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.719397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.719397 (E_RNA) where: Base-Base interactions energy: -594.464 where: short stacking energy: -265.033 Base-Backbone interact. energy: -1.711 local terms energy: -265.543601 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -77.092 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -858.504815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.504815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.504815 (E_RNA) where: Base-Base interactions energy: -586.632 where: short stacking energy: -245.424 Base-Backbone interact. energy: -0.849 local terms energy: -271.023399 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -79.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -768.430202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.430202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.430202 (E_RNA) where: Base-Base interactions energy: -521.946 where: short stacking energy: -228.899 Base-Backbone interact. energy: -0.726 local terms energy: -245.758490 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -71.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -774.284473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.284473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.284473 (E_RNA) where: Base-Base interactions energy: -546.572 where: short stacking energy: -232.583 Base-Backbone interact. energy: -0.883 local terms energy: -226.829715 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -66.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -681.915777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.915777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.915777 (E_RNA) where: Base-Base interactions energy: -474.105 where: short stacking energy: -216.222 Base-Backbone interact. energy: -0.426 local terms energy: -207.384440 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -54.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -680.253485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.253485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.253485 (E_RNA) where: Base-Base interactions energy: -459.589 where: short stacking energy: -198.860 Base-Backbone interact. energy: -3.345 local terms energy: -217.319654 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -60.108 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: 452 Temperature: 1.200000 Total energy: -588.884940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.884940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.884940 (E_RNA) where: Base-Base interactions energy: -400.087 where: short stacking energy: -170.982 Base-Backbone interact. energy: 0.514 local terms energy: -189.311781 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -45.401 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: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -510.242163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.242163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.242163 (E_RNA) where: Base-Base interactions energy: -313.778 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.792 local terms energy: -195.671834 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -308.757724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.757724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.757724 (E_RNA) where: Base-Base interactions energy: -157.895 where: short stacking energy: -81.557 Base-Backbone interact. energy: -1.061 local terms energy: -149.802255 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: 0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -283.400745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.400745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.400745 (E_RNA) where: Base-Base interactions energy: -155.585 where: short stacking energy: -79.484 Base-Backbone interact. energy: 0.337 local terms energy: -128.152379 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -847.991357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.991357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.991357 (E_RNA) where: Base-Base interactions energy: -583.506 where: short stacking energy: -255.760 Base-Backbone interact. energy: -0.987 local terms energy: -263.498791 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -75.312 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: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -843.885123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.885123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.885123 (E_RNA) where: Base-Base interactions energy: -578.518 where: short stacking energy: -241.857 Base-Backbone interact. energy: -0.944 local terms energy: -264.423578 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -77.431 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: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -773.109717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.109717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.109717 (E_RNA) where: Base-Base interactions energy: -529.112 where: short stacking energy: -215.381 Base-Backbone interact. energy: 0.010 local terms energy: -244.007867 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -61.357 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: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -806.256094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.256094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.256094 (E_RNA) where: Base-Base interactions energy: -555.452 where: short stacking energy: -235.189 Base-Backbone interact. energy: 0.084 local terms energy: -250.888223 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -74.222 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: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -693.373196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.373196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.373196 (E_RNA) where: Base-Base interactions energy: -465.391 where: short stacking energy: -224.518 Base-Backbone interact. energy: -1.017 local terms energy: -226.964962 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -62.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -677.197626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.197626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.197626 (E_RNA) where: Base-Base interactions energy: -469.458 where: short stacking energy: -206.017 Base-Backbone interact. energy: -0.379 local terms energy: -207.361171 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -602.684671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.684671 (E_RNA) where: Base-Base interactions energy: -406.755 where: short stacking energy: -176.904 Base-Backbone interact. energy: -0.344 local terms energy: -195.586224 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -467.908011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.908011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.908011 (E_RNA) where: Base-Base interactions energy: -297.424 where: short stacking energy: -125.466 Base-Backbone interact. energy: 0.734 local terms energy: -171.218189 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -318.651882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.651882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.651882 (E_RNA) where: Base-Base interactions energy: -155.937 where: short stacking energy: -92.312 Base-Backbone interact. energy: -1.342 local terms energy: -161.372542 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -309.717053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.717053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.717053 (E_RNA) where: Base-Base interactions energy: -162.050 where: short stacking energy: -80.193 Base-Backbone interact. energy: 0.600 local terms energy: -148.266931 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -5.416 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: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -829.157284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.157284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.157284 (E_RNA) where: Base-Base interactions energy: -564.359 where: short stacking energy: -250.450 Base-Backbone interact. energy: -1.558 local terms energy: -263.239964 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -69.238 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: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -842.983849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.983849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.983849 (E_RNA) where: Base-Base interactions energy: -588.751 where: short stacking energy: -243.357 Base-Backbone interact. energy: -0.906 local terms energy: -253.327302 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -70.050 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: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -794.677675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.677675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.677675 (E_RNA) where: Base-Base interactions energy: -550.879 where: short stacking energy: -241.649 Base-Backbone interact. energy: -0.552 local terms energy: -243.247209 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -69.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -766.334451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.334451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.334451 (E_RNA) where: Base-Base interactions energy: -530.000 where: short stacking energy: -211.665 Base-Backbone interact. energy: -0.518 local terms energy: -235.816521 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -694.457944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.457944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.457944 (E_RNA) where: Base-Base interactions energy: -450.394 where: short stacking energy: -214.143 Base-Backbone interact. energy: -0.785 local terms energy: -243.278521 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -64.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -664.069356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.069356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.069356 (E_RNA) where: Base-Base interactions energy: -455.704 where: short stacking energy: -177.123 Base-Backbone interact. energy: -1.212 local terms energy: -207.153401 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -569.120481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.120481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.120481 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -164.045 Base-Backbone interact. energy: 0.347 local terms energy: -195.072051 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -507.874448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.874448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.874448 (E_RNA) where: Base-Base interactions energy: -316.962 where: short stacking energy: -147.548 Base-Backbone interact. energy: 0.455 local terms energy: -191.367703 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -41.132 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: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -292.381263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.381263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.381263 (E_RNA) where: Base-Base interactions energy: -144.366 where: short stacking energy: -84.424 Base-Backbone interact. energy: 1.727 local terms energy: -149.742047 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: 6.791 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: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -211.971884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.971884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.971884 (E_RNA) where: Base-Base interactions energy: -71.356 where: short stacking energy: -57.811 Base-Backbone interact. energy: -3.411 local terms energy: -137.204248 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -851.930071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.930071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.930071 (E_RNA) where: Base-Base interactions energy: -585.612 where: short stacking energy: -265.765 Base-Backbone interact. energy: -1.173 local terms energy: -265.145337 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -81.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -833.722698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.722698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.722698 (E_RNA) where: Base-Base interactions energy: -586.823 where: short stacking energy: -257.032 Base-Backbone interact. energy: -0.711 local terms energy: -246.189593 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -73.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -783.408050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.408050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.408050 (E_RNA) where: Base-Base interactions energy: -539.454 where: short stacking energy: -225.169 Base-Backbone interact. energy: -1.171 local terms energy: -242.782666 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -65.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -765.520837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.520837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.520837 (E_RNA) where: Base-Base interactions energy: -530.239 where: short stacking energy: -224.449 Base-Backbone interact. energy: -0.885 local terms energy: -234.396704 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -55.474 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: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -658.247628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.247628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.247628 (E_RNA) where: Base-Base interactions energy: -442.860 where: short stacking energy: -202.243 Base-Backbone interact. energy: -0.510 local terms energy: -214.877619 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -689.026098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.026098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.026098 (E_RNA) where: Base-Base interactions energy: -467.931 where: short stacking energy: -191.042 Base-Backbone interact. energy: -1.213 local terms energy: -219.882368 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -548.259690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.259690 (E_RNA) where: Base-Base interactions energy: -368.843 where: short stacking energy: -144.746 Base-Backbone interact. energy: -0.810 local terms energy: -178.606147 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -491.360857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.360857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.360857 (E_RNA) where: Base-Base interactions energy: -300.575 where: short stacking energy: -135.566 Base-Backbone interact. energy: -1.638 local terms energy: -189.147079 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -318.930496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.930496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.930496 (E_RNA) where: Base-Base interactions energy: -167.626 where: short stacking energy: -84.170 Base-Backbone interact. energy: 0.507 local terms energy: -151.811241 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -218.824351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.824351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.824351 (E_RNA) where: Base-Base interactions energy: -74.912 where: short stacking energy: -57.471 Base-Backbone interact. energy: -1.273 local terms energy: -142.638629 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: 0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -844.873955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.873955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.873955 (E_RNA) where: Base-Base interactions energy: -591.392 where: short stacking energy: -259.516 Base-Backbone interact. energy: -1.686 local terms energy: -251.796114 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -78.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -827.398186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.398186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.398186 (E_RNA) where: Base-Base interactions energy: -562.708 where: short stacking energy: -252.249 Base-Backbone interact. energy: -2.714 local terms energy: -261.976307 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -76.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -789.267884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.267884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.267884 (E_RNA) where: Base-Base interactions energy: -555.722 where: short stacking energy: -249.679 Base-Backbone interact. energy: -1.482 local terms energy: -232.063765 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -68.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -725.512230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.512230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.512230 (E_RNA) where: Base-Base interactions energy: -499.833 where: short stacking energy: -214.714 Base-Backbone interact. energy: 0.968 local terms energy: -226.647598 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -730.073490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.073490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.073490 (E_RNA) where: Base-Base interactions energy: -496.504 where: short stacking energy: -216.967 Base-Backbone interact. energy: -0.619 local terms energy: -232.950782 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -63.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -684.645346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.645346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.645346 (E_RNA) where: Base-Base interactions energy: -459.953 where: short stacking energy: -211.186 Base-Backbone interact. energy: -0.302 local terms energy: -224.390391 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -56.435 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: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -613.361518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.361518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.361518 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -188.269 Base-Backbone interact. energy: -0.349 local terms energy: -189.608024 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -490.210059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.210059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.210059 (E_RNA) where: Base-Base interactions energy: -307.333 where: short stacking energy: -133.455 Base-Backbone interact. energy: -1.163 local terms energy: -181.713422 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -30.363 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: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -320.497750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.497750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.497750 (E_RNA) where: Base-Base interactions energy: -154.823 where: short stacking energy: -83.907 Base-Backbone interact. energy: 0.468 local terms energy: -166.143362 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -218.025631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.025631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.025631 (E_RNA) where: Base-Base interactions energy: -83.346 where: short stacking energy: -64.339 Base-Backbone interact. energy: 0.405 local terms energy: -135.085113 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: 2.164 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: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -839.392298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.392298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.392298 (E_RNA) where: Base-Base interactions energy: -574.217 where: short stacking energy: -241.500 Base-Backbone interact. energy: -0.490 local terms energy: -264.686054 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -74.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -814.141292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.141292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.141292 (E_RNA) where: Base-Base interactions energy: -564.979 where: short stacking energy: -257.280 Base-Backbone interact. energy: -0.720 local terms energy: -248.442492 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -791.385688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.385688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.385688 (E_RNA) where: Base-Base interactions energy: -554.815 where: short stacking energy: -235.755 Base-Backbone interact. energy: -1.228 local terms energy: -235.342804 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -65.856 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: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -769.388186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.388186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.388186 (E_RNA) where: Base-Base interactions energy: -527.112 where: short stacking energy: -220.516 Base-Backbone interact. energy: -1.332 local terms energy: -240.944279 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -67.271 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: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -687.736747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.736747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.736747 (E_RNA) where: Base-Base interactions energy: -464.121 where: short stacking energy: -199.415 Base-Backbone interact. energy: -1.536 local terms energy: -222.079777 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -54.975 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: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -651.234878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.234878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.234878 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -207.039 Base-Backbone interact. energy: -1.163 local terms energy: -221.136538 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -56.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -569.923444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.923444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.923444 (E_RNA) where: Base-Base interactions energy: -371.352 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.341 local terms energy: -198.229819 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -476.957604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.957604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.957604 (E_RNA) where: Base-Base interactions energy: -298.099 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.456 local terms energy: -178.403286 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -20.206 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: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -307.758647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.758647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.758647 (E_RNA) where: Base-Base interactions energy: -158.833 where: short stacking energy: -104.593 Base-Backbone interact. energy: -0.598 local terms energy: -148.328610 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -9.532 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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -208.935927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.935927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.935927 (E_RNA) where: Base-Base interactions energy: -72.879 where: short stacking energy: -58.180 Base-Backbone interact. energy: -0.402 local terms energy: -135.655476 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: 7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -838.796080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.796080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.796080 (E_RNA) where: Base-Base interactions energy: -575.039 where: short stacking energy: -260.953 Base-Backbone interact. energy: -1.002 local terms energy: -262.754860 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -78.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -831.294794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.294794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.294794 (E_RNA) where: Base-Base interactions energy: -567.986 where: short stacking energy: -233.916 Base-Backbone interact. energy: -2.530 local terms energy: -260.778432 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -78.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -801.955113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.955113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.955113 (E_RNA) where: Base-Base interactions energy: -556.464 where: short stacking energy: -229.318 Base-Backbone interact. energy: -0.894 local terms energy: -244.597456 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -746.631803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.631803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.631803 (E_RNA) where: Base-Base interactions energy: -508.729 where: short stacking energy: -212.016 Base-Backbone interact. energy: -0.043 local terms energy: -237.859310 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -696.347372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.347372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.347372 (E_RNA) where: Base-Base interactions energy: -451.977 where: short stacking energy: -219.020 Base-Backbone interact. energy: -0.590 local terms energy: -243.780507 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -71.535 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: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -648.977836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.977836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.977836 (E_RNA) where: Base-Base interactions energy: -453.994 where: short stacking energy: -181.227 Base-Backbone interact. energy: 0.145 local terms energy: -195.128521 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -530.655863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.655863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.655863 (E_RNA) where: Base-Base interactions energy: -326.567 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.222 local terms energy: -203.867099 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -545.280386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.280386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.280386 (E_RNA) where: Base-Base interactions energy: -364.517 where: short stacking energy: -170.810 Base-Backbone interact. energy: 0.093 local terms energy: -180.856027 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -330.027576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.027576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.027576 (E_RNA) where: Base-Base interactions energy: -175.510 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.862 local terms energy: -153.655310 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -216.410952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.410952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.410952 (E_RNA) where: Base-Base interactions energy: -87.213 where: short stacking energy: -67.164 Base-Backbone interact. energy: -0.575 local terms energy: -128.623609 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -12.572 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: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -836.355754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.355754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.355754 (E_RNA) where: Base-Base interactions energy: -570.606 where: short stacking energy: -249.943 Base-Backbone interact. energy: -3.110 local terms energy: -262.639549 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -832.584794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.584794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.584794 (E_RNA) where: Base-Base interactions energy: -576.813 where: short stacking energy: -243.867 Base-Backbone interact. energy: -1.468 local terms energy: -254.304128 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -33.673 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: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -817.712091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.712091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.712091 (E_RNA) where: Base-Base interactions energy: -576.545 where: short stacking energy: -234.900 Base-Backbone interact. energy: -1.964 local terms energy: -239.202857 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -37.853 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: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -751.044904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.044904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.044904 (E_RNA) where: Base-Base interactions energy: -519.138 where: short stacking energy: -217.463 Base-Backbone interact. energy: -2.231 local terms energy: -229.676514 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -59.669 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -693.816642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.816642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.816642 (E_RNA) where: Base-Base interactions energy: -452.542 where: short stacking energy: -216.656 Base-Backbone interact. energy: -0.519 local terms energy: -240.755817 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -68.717 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: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -668.042309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.042309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.042309 (E_RNA) where: Base-Base interactions energy: -447.707 where: short stacking energy: -196.724 Base-Backbone interact. energy: -1.000 local terms energy: -219.335275 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -539.679903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.679903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.679903 (E_RNA) where: Base-Base interactions energy: -339.163 where: short stacking energy: -162.834 Base-Backbone interact. energy: 2.744 local terms energy: -203.260576 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -558.355334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.355334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.355334 (E_RNA) where: Base-Base interactions energy: -372.461 where: short stacking energy: -157.936 Base-Backbone interact. energy: -1.038 local terms energy: -184.856998 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -327.849288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.849288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.849288 (E_RNA) where: Base-Base interactions energy: -158.740 where: short stacking energy: -83.218 Base-Backbone interact. energy: -1.061 local terms energy: -168.048484 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -8.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -226.130645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.130645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.130645 (E_RNA) where: Base-Base interactions energy: -89.842 where: short stacking energy: -74.905 Base-Backbone interact. energy: -1.647 local terms energy: -134.642332 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: 3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -855.974500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.974500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.974500 (E_RNA) where: Base-Base interactions energy: -592.375 where: short stacking energy: -270.971 Base-Backbone interact. energy: -2.427 local terms energy: -261.172725 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -76.108 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -845.506784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.506784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.506784 (E_RNA) where: Base-Base interactions energy: -572.375 where: short stacking energy: -238.048 Base-Backbone interact. energy: -0.406 local terms energy: -272.725422 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -74.498 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: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -779.967922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.967922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.967922 (E_RNA) where: Base-Base interactions energy: -547.177 where: short stacking energy: -220.190 Base-Backbone interact. energy: -0.945 local terms energy: -231.845895 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -758.886114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.886114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.886114 (E_RNA) where: Base-Base interactions energy: -546.518 where: short stacking energy: -204.520 Base-Backbone interact. energy: -1.592 local terms energy: -210.775733 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -666.551929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.551929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.551929 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -188.550 Base-Backbone interact. energy: -0.624 local terms energy: -223.376410 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -667.167652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.167652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.167652 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -221.294 Base-Backbone interact. energy: -0.349 local terms energy: -231.084776 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -68.348 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: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -578.281105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.281105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.281105 (E_RNA) where: Base-Base interactions energy: -375.246 where: short stacking energy: -160.929 Base-Backbone interact. energy: 0.175 local terms energy: -203.209196 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -49.256 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -460.053823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.053823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.053823 (E_RNA) where: Base-Base interactions energy: -284.261 where: short stacking energy: -146.496 Base-Backbone interact. energy: -1.785 local terms energy: -174.008218 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -318.207093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.207093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.207093 (E_RNA) where: Base-Base interactions energy: -171.101 where: short stacking energy: -98.020 Base-Backbone interact. energy: -0.233 local terms energy: -146.873032 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -11.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -213.018119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.018119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.018119 (E_RNA) where: Base-Base interactions energy: -70.566 where: short stacking energy: -54.743 Base-Backbone interact. energy: 0.766 local terms energy: -143.217650 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: 0.846 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: 461 Temperature: 0.900000 Total energy: -851.281474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.281474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.281474 (E_RNA) where: Base-Base interactions energy: -586.025 where: short stacking energy: -255.495 Base-Backbone interact. energy: -0.157 local terms energy: -265.099453 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -76.790 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: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -848.346774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.346774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.346774 (E_RNA) where: Base-Base interactions energy: -588.927 where: short stacking energy: -254.590 Base-Backbone interact. energy: -1.590 local terms energy: -257.829721 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -80.442 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: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -770.700687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.700687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.700687 (E_RNA) where: Base-Base interactions energy: -535.263 where: short stacking energy: -233.070 Base-Backbone interact. energy: 0.863 local terms energy: -236.300571 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -67.406 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: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -758.329902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.329902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.329902 (E_RNA) where: Base-Base interactions energy: -549.404 where: short stacking energy: -218.868 Base-Backbone interact. energy: -0.580 local terms energy: -208.346333 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -61.172 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -682.903981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.903981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.903981 (E_RNA) where: Base-Base interactions energy: -461.870 where: short stacking energy: -198.617 Base-Backbone interact. energy: 0.018 local terms energy: -221.051531 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -707.017597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.017597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.017597 (E_RNA) where: Base-Base interactions energy: -472.560 where: short stacking energy: -229.907 Base-Backbone interact. energy: 2.490 local terms energy: -236.947370 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -70.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -562.075105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.075105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.075105 (E_RNA) where: Base-Base interactions energy: -370.986 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.931 local terms energy: -190.158107 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -507.887236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.887236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.887236 (E_RNA) where: Base-Base interactions energy: -315.298 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.912 local terms energy: -191.677715 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -317.790137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.790137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.790137 (E_RNA) where: Base-Base interactions energy: -152.704 where: short stacking energy: -93.492 Base-Backbone interact. energy: -0.423 local terms energy: -164.663017 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -7.198 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: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -202.997015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.997015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.997015 (E_RNA) where: Base-Base interactions energy: -83.875 where: short stacking energy: -76.093 Base-Backbone interact. energy: 1.881 local terms energy: -121.002924 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -867.673580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.673580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.673580 (E_RNA) where: Base-Base interactions energy: -600.200 where: short stacking energy: -245.043 Base-Backbone interact. energy: -1.552 local terms energy: -265.920823 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -81.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -832.505049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.505049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.505049 (E_RNA) where: Base-Base interactions energy: -566.162 where: short stacking energy: -254.368 Base-Backbone interact. energy: -0.178 local terms energy: -266.165667 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -59.141 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -73.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -760.938841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.938841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.938841 (E_RNA) where: Base-Base interactions energy: -524.472 where: short stacking energy: -220.592 Base-Backbone interact. energy: -0.997 local terms energy: -235.469444 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -64.427 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -778.449816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.449816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.449816 (E_RNA) where: Base-Base interactions energy: -537.404 where: short stacking energy: -225.344 Base-Backbone interact. energy: -1.670 local terms energy: -239.376231 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -69.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -699.873054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.873054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.873054 (E_RNA) where: Base-Base interactions energy: -469.520 where: short stacking energy: -214.559 Base-Backbone interact. energy: 0.046 local terms energy: -230.399568 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -64.577 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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -646.358342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.358342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.358342 (E_RNA) where: Base-Base interactions energy: -446.561 where: short stacking energy: -185.849 Base-Backbone interact. energy: -0.429 local terms energy: -199.367977 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -47.739 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: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -547.034103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.034103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.034103 (E_RNA) where: Base-Base interactions energy: -356.962 where: short stacking energy: -161.814 Base-Backbone interact. energy: -1.038 local terms energy: -189.034351 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -37.169 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: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -499.187838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.187838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.187838 (E_RNA) where: Base-Base interactions energy: -324.900 where: short stacking energy: -136.109 Base-Backbone interact. energy: -0.494 local terms energy: -173.793622 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -318.750936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.750936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.750936 (E_RNA) where: Base-Base interactions energy: -163.826 where: short stacking energy: -102.873 Base-Backbone interact. energy: -0.253 local terms energy: -154.671972 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -207.395927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.395927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.395927 (E_RNA) where: Base-Base interactions energy: -79.961 where: short stacking energy: -52.880 Base-Backbone interact. energy: -0.285 local terms energy: -127.149854 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -868.438562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.438562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.438562 (E_RNA) where: Base-Base interactions energy: -607.583 where: short stacking energy: -259.096 Base-Backbone interact. energy: -2.035 local terms energy: -258.821178 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -77.884 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -828.140114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.140114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.140114 (E_RNA) where: Base-Base interactions energy: -563.594 where: short stacking energy: -252.223 Base-Backbone interact. energy: -0.277 local terms energy: -264.268723 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -802.136890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.136890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.136890 (E_RNA) where: Base-Base interactions energy: -559.459 where: short stacking energy: -233.022 Base-Backbone interact. energy: -0.739 local terms energy: -241.939056 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -59.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -772.326854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.326854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.326854 (E_RNA) where: Base-Base interactions energy: -530.569 where: short stacking energy: -227.125 Base-Backbone interact. energy: -0.967 local terms energy: -240.790741 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -63.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -692.030629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.030629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.030629 (E_RNA) where: Base-Base interactions energy: -446.723 where: short stacking energy: -218.194 Base-Backbone interact. energy: -0.288 local terms energy: -245.018794 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -70.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -650.822289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.822289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.822289 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -191.088 Base-Backbone interact. energy: -0.161 local terms energy: -224.020741 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -567.948897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.948897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.948897 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -151.758 Base-Backbone interact. energy: 0.673 local terms energy: -205.943356 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -526.883188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.883188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.883188 (E_RNA) where: Base-Base interactions energy: -326.990 where: short stacking energy: -157.878 Base-Backbone interact. energy: -1.190 local terms energy: -198.704003 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -318.586097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.586097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.586097 (E_RNA) where: Base-Base interactions energy: -169.838 where: short stacking energy: -100.652 Base-Backbone interact. energy: 0.126 local terms energy: -148.874324 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -10.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -201.852831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.852831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.852831 (E_RNA) where: Base-Base interactions energy: -89.547 where: short stacking energy: -56.501 Base-Backbone interact. energy: 3.696 local terms energy: -116.001629 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: 8.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -864.183592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.183592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.183592 (E_RNA) where: Base-Base interactions energy: -602.690 where: short stacking energy: -259.271 Base-Backbone interact. energy: -1.494 local terms energy: -259.999112 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -81.019 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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -839.718598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.718598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.718598 (E_RNA) where: Base-Base interactions energy: -585.904 where: short stacking energy: -246.363 Base-Backbone interact. energy: 0.264 local terms energy: -254.078793 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -70.816 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: 464 Temperature: 1.000000 Total energy: -782.261848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.261848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.261848 (E_RNA) where: Base-Base interactions energy: -541.041 where: short stacking energy: -224.325 Base-Backbone interact. energy: -1.137 local terms energy: -240.083742 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -62.180 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: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -767.789521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.789521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.789521 (E_RNA) where: Base-Base interactions energy: -529.176 where: short stacking energy: -213.673 Base-Backbone interact. energy: -0.691 local terms energy: -237.922494 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -71.407 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: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -696.402590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.402590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.402590 (E_RNA) where: Base-Base interactions energy: -473.442 where: short stacking energy: -238.421 Base-Backbone interact. energy: -0.024 local terms energy: -222.936342 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -71.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -631.631327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.631327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.631327 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -191.477 Base-Backbone interact. energy: -1.000 local terms energy: -208.077201 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -47.025 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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -535.422213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.422213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.422213 (E_RNA) where: Base-Base interactions energy: -338.984 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.949 local terms energy: -195.489768 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -38.902 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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -493.394354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.394354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.394354 (E_RNA) where: Base-Base interactions energy: -336.871 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.668 local terms energy: -155.855133 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -338.775377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.775377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.775377 (E_RNA) where: Base-Base interactions energy: -193.189 where: short stacking energy: -99.966 Base-Backbone interact. energy: -0.137 local terms energy: -145.449302 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -24.142 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: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -224.418166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.418166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.418166 (E_RNA) where: Base-Base interactions energy: -81.670 where: short stacking energy: -51.601 Base-Backbone interact. energy: 0.256 local terms energy: -143.004114 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: 5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -866.088536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.088536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.088536 (E_RNA) where: Base-Base interactions energy: -593.383 where: short stacking energy: -242.678 Base-Backbone interact. energy: -0.573 local terms energy: -272.132902 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -83.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -827.067516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.067516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.067516 (E_RNA) where: Base-Base interactions energy: -579.215 where: short stacking energy: -247.750 Base-Backbone interact. energy: -1.332 local terms energy: -246.520613 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -65.398 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -789.628698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.628698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.628698 (E_RNA) where: Base-Base interactions energy: -543.178 where: short stacking energy: -219.301 Base-Backbone interact. energy: -0.681 local terms energy: -245.769590 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -773.490099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.490099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.490099 (E_RNA) where: Base-Base interactions energy: -515.096 where: short stacking energy: -223.553 Base-Backbone interact. energy: -0.545 local terms energy: -257.848874 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -71.098 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: 465 Temperature: 1.100000 Total energy: -727.054061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.054061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.054061 (E_RNA) where: Base-Base interactions energy: -480.346 where: short stacking energy: -236.111 Base-Backbone interact. energy: 0.758 local terms energy: -247.466288 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -44.672 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -632.649717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.649717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.649717 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.097 local terms energy: -194.842795 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -546.814465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.814465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.814465 (E_RNA) where: Base-Base interactions energy: -351.432 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.592 local terms energy: -194.790756 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -509.498444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.498444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.498444 (E_RNA) where: Base-Base interactions energy: -318.104 where: short stacking energy: -149.092 Base-Backbone interact. energy: -1.243 local terms energy: -190.151402 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -321.729074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.729074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.729074 (E_RNA) where: Base-Base interactions energy: -169.774 where: short stacking energy: -100.197 Base-Backbone interact. energy: -0.802 local terms energy: -151.152914 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -18.285 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: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -215.790590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.790590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.790590 (E_RNA) where: Base-Base interactions energy: -79.166 where: short stacking energy: -70.523 Base-Backbone interact. energy: -0.327 local terms energy: -136.298370 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -869.110640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.110640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.110640 (E_RNA) where: Base-Base interactions energy: -609.354 where: short stacking energy: -259.176 Base-Backbone interact. energy: -0.469 local terms energy: -259.287856 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -80.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -826.156297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.156297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.156297 (E_RNA) where: Base-Base interactions energy: -567.265 where: short stacking energy: -238.548 Base-Backbone interact. energy: -0.801 local terms energy: -258.089982 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -778.531543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.531543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.531543 (E_RNA) where: Base-Base interactions energy: -540.301 where: short stacking energy: -219.486 Base-Backbone interact. energy: -2.014 local terms energy: -236.216472 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -67.641 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: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -763.796180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.796180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.796180 (E_RNA) where: Base-Base interactions energy: -520.238 where: short stacking energy: -211.632 Base-Backbone interact. energy: -0.404 local terms energy: -243.154231 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -682.234548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.234548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.234548 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -208.588 Base-Backbone interact. energy: -0.399 local terms energy: -242.340007 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -38.960 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: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -647.689460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.689460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.689460 (E_RNA) where: Base-Base interactions energy: -439.992 where: short stacking energy: -193.177 Base-Backbone interact. energy: -2.027 local terms energy: -205.670243 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -57.735 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: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -575.288713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.288713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.288713 (E_RNA) where: Base-Base interactions energy: -382.450 where: short stacking energy: -171.492 Base-Backbone interact. energy: -2.200 local terms energy: -190.639212 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -41.571 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: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -475.581143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.581143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.581143 (E_RNA) where: Base-Base interactions energy: -313.084 where: short stacking energy: -145.807 Base-Backbone interact. energy: -1.081 local terms energy: -161.416565 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -287.172625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.172625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.172625 (E_RNA) where: Base-Base interactions energy: -133.053 where: short stacking energy: -87.519 Base-Backbone interact. energy: -1.001 local terms energy: -153.118586 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -24.013 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: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -194.674688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.674688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.674688 (E_RNA) where: Base-Base interactions energy: -64.168 where: short stacking energy: -51.920 Base-Backbone interact. energy: -0.040 local terms energy: -130.465821 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: 8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -860.591221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.591221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.591221 (E_RNA) where: Base-Base interactions energy: -591.692 where: short stacking energy: -258.775 Base-Backbone interact. energy: -0.473 local terms energy: -268.425721 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -30.837 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: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -830.062459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.062459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.062459 (E_RNA) where: Base-Base interactions energy: -573.665 where: short stacking energy: -252.564 Base-Backbone interact. energy: -2.741 local terms energy: -253.656694 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -789.527462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.527462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.527462 (E_RNA) where: Base-Base interactions energy: -556.114 where: short stacking energy: -233.139 Base-Backbone interact. energy: 0.229 local terms energy: -233.641819 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -64.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -776.056129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.056129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.056129 (E_RNA) where: Base-Base interactions energy: -544.442 where: short stacking energy: -214.626 Base-Backbone interact. energy: -1.496 local terms energy: -230.117854 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -686.019931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.019931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.019931 (E_RNA) where: Base-Base interactions energy: -455.815 where: short stacking energy: -212.597 Base-Backbone interact. energy: 0.795 local terms energy: -230.999355 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -655.467322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.467322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.467322 (E_RNA) where: Base-Base interactions energy: -447.457 where: short stacking energy: -190.709 Base-Backbone interact. energy: -0.067 local terms energy: -207.943878 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -605.358417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.358417 (E_RNA) where: Base-Base interactions energy: -389.439 where: short stacking energy: -179.854 Base-Backbone interact. energy: -0.951 local terms energy: -214.968416 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.665 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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -470.289095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.289095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.289095 (E_RNA) where: Base-Base interactions energy: -288.098 where: short stacking energy: -141.297 Base-Backbone interact. energy: -1.338 local terms energy: -180.852950 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -328.939484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.939484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.939484 (E_RNA) where: Base-Base interactions energy: -161.093 where: short stacking energy: -98.945 Base-Backbone interact. energy: -1.305 local terms energy: -166.541377 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -9.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -206.714464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.714464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.714464 (E_RNA) where: Base-Base interactions energy: -68.248 where: short stacking energy: -55.602 Base-Backbone interact. energy: -1.329 local terms energy: -137.137620 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: 4.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -857.847664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.847664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.847664 (E_RNA) where: Base-Base interactions energy: -587.136 where: short stacking energy: -265.218 Base-Backbone interact. energy: -0.793 local terms energy: -269.919186 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -78.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -848.757214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.757214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.757214 (E_RNA) where: Base-Base interactions energy: -580.686 where: short stacking energy: -260.882 Base-Backbone interact. energy: 1.656 local terms energy: -269.727879 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -79.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -803.643646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.643646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.643646 (E_RNA) where: Base-Base interactions energy: -568.071 where: short stacking energy: -233.922 Base-Backbone interact. energy: -0.346 local terms energy: -235.226990 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -62.790 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: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -769.976368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.976368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.976368 (E_RNA) where: Base-Base interactions energy: -541.653 where: short stacking energy: -230.782 Base-Backbone interact. energy: -1.910 local terms energy: -226.413915 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -708.995188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.995188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.995188 (E_RNA) where: Base-Base interactions energy: -470.324 where: short stacking energy: -219.761 Base-Backbone interact. energy: -0.292 local terms energy: -238.378914 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -65.039 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: 468 Temperature: 1.150000 Total energy: -672.309365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.309365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.309365 (E_RNA) where: Base-Base interactions energy: -444.687 where: short stacking energy: -190.282 Base-Backbone interact. energy: -1.029 local terms energy: -226.593837 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -53.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -611.666431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.666431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.666431 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.023 local terms energy: -197.207756 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -43.988 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: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -445.676260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.676260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.676260 (E_RNA) where: Base-Base interactions energy: -261.484 where: short stacking energy: -128.023 Base-Backbone interact. energy: -1.382 local terms energy: -182.810610 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -226.698814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.698814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.698814 (E_RNA) where: Base-Base interactions energy: -75.949 where: short stacking energy: -60.603 Base-Backbone interact. energy: -2.417 local terms energy: -148.332790 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: 0.008 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: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -281.724051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.724051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.724051 (E_RNA) where: Base-Base interactions energy: -132.672 where: short stacking energy: -86.292 Base-Backbone interact. energy: 1.306 local terms energy: -150.358141 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -853.412901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.412901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.412901 (E_RNA) where: Base-Base interactions energy: -602.533 where: short stacking energy: -254.953 Base-Backbone interact. energy: -2.567 local terms energy: -248.313123 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -75.136 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: 469 Temperature: 0.950000 Total energy: -837.111145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.111145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.111145 (E_RNA) where: Base-Base interactions energy: -579.502 where: short stacking energy: -228.541 Base-Backbone interact. energy: 0.293 local terms energy: -257.902636 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -70.454 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: 469 Temperature: 1.000000 Total energy: -807.777346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.777346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.777346 (E_RNA) where: Base-Base interactions energy: -561.126 where: short stacking energy: -244.425 Base-Backbone interact. energy: 1.126 local terms energy: -247.777206 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -68.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -795.491563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.491563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.491563 (E_RNA) where: Base-Base interactions energy: -543.828 where: short stacking energy: -220.061 Base-Backbone interact. energy: -1.984 local terms energy: -249.679460 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -683.663615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.663615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.663615 (E_RNA) where: Base-Base interactions energy: -464.107 where: short stacking energy: -216.278 Base-Backbone interact. energy: -0.223 local terms energy: -219.334021 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -63.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -677.187858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.187858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.187858 (E_RNA) where: Base-Base interactions energy: -475.526 where: short stacking energy: -201.450 Base-Backbone interact. energy: -0.619 local terms energy: -201.042661 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -52.193 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: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -677.303803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.303803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.303803 (E_RNA) where: Base-Base interactions energy: -452.639 where: short stacking energy: -187.886 Base-Backbone interact. energy: -0.368 local terms energy: -224.297206 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -453.169745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.169745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.169745 (E_RNA) where: Base-Base interactions energy: -278.700 where: short stacking energy: -128.444 Base-Backbone interact. energy: 0.562 local terms energy: -175.031866 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -226.166988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.166988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.166988 (E_RNA) where: Base-Base interactions energy: -70.219 where: short stacking energy: -70.182 Base-Backbone interact. energy: 0.719 local terms energy: -156.666697 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -308.072334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.072334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.072334 (E_RNA) where: Base-Base interactions energy: -163.195 where: short stacking energy: -83.774 Base-Backbone interact. energy: -0.492 local terms energy: -144.385715 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -835.390377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.390377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.390377 (E_RNA) where: Base-Base interactions energy: -572.649 where: short stacking energy: -244.879 Base-Backbone interact. energy: 1.178 local terms energy: -263.918966 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -71.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -819.452394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.452394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.452394 (E_RNA) where: Base-Base interactions energy: -562.968 where: short stacking energy: -241.386 Base-Backbone interact. energy: -1.366 local terms energy: -255.118949 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -802.131144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.131144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.131144 (E_RNA) where: Base-Base interactions energy: -556.791 where: short stacking energy: -236.397 Base-Backbone interact. energy: 0.141 local terms energy: -245.480906 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -71.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -791.146351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.146351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.146351 (E_RNA) where: Base-Base interactions energy: -541.544 where: short stacking energy: -228.434 Base-Backbone interact. energy: -0.980 local terms energy: -248.622450 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -77.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -693.298444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.298444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.298444 (E_RNA) where: Base-Base interactions energy: -472.393 where: short stacking energy: -201.400 Base-Backbone interact. energy: -0.531 local terms energy: -220.375067 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -58.191 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: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -677.257108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.257108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.257108 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -209.280 Base-Backbone interact. energy: -0.080 local terms energy: -230.548819 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -679.474082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.474082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.474082 (E_RNA) where: Base-Base interactions energy: -460.681 where: short stacking energy: -193.802 Base-Backbone interact. energy: -1.926 local terms energy: -216.867214 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -64.943 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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -465.899328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.899328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.899328 (E_RNA) where: Base-Base interactions energy: -283.028 where: short stacking energy: -135.838 Base-Backbone interact. energy: -1.337 local terms energy: -181.534282 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -315.756920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.756920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.756920 (E_RNA) where: Base-Base interactions energy: -155.637 where: short stacking energy: -93.838 Base-Backbone interact. energy: -0.988 local terms energy: -159.132557 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -11.556 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: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -213.938467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.938467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.938467 (E_RNA) where: Base-Base interactions energy: -80.055 where: short stacking energy: -69.780 Base-Backbone interact. energy: -0.520 local terms energy: -133.363494 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -841.725997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.725997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.725997 (E_RNA) where: Base-Base interactions energy: -596.306 where: short stacking energy: -251.352 Base-Backbone interact. energy: -0.551 local terms energy: -244.869612 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -70.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -826.747536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.747536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.747536 (E_RNA) where: Base-Base interactions energy: -567.488 where: short stacking energy: -228.991 Base-Backbone interact. energy: -1.692 local terms energy: -257.568185 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -69.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -811.041762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.041762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.041762 (E_RNA) where: Base-Base interactions energy: -564.692 where: short stacking energy: -231.274 Base-Backbone interact. energy: -1.014 local terms energy: -245.335772 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -29.768 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: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -830.933314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.933314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.933314 (E_RNA) where: Base-Base interactions energy: -580.737 where: short stacking energy: -256.552 Base-Backbone interact. energy: -1.141 local terms energy: -249.055504 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -80.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -690.282986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.282986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.282986 (E_RNA) where: Base-Base interactions energy: -450.278 where: short stacking energy: -194.868 Base-Backbone interact. energy: -0.890 local terms energy: -239.114897 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -652.232322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.232322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.232322 (E_RNA) where: Base-Base interactions energy: -442.421 where: short stacking energy: -190.484 Base-Backbone interact. energy: -0.259 local terms energy: -209.552302 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -54.332 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: 471 Temperature: 1.200000 Total energy: -627.569280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.569280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.569280 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -189.367 Base-Backbone interact. energy: -0.303 local terms energy: -221.107072 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -53.633 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: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -459.317760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.317760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.317760 (E_RNA) where: Base-Base interactions energy: -282.926 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.505 local terms energy: -175.887052 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -28.460 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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -318.914205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.914205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.914205 (E_RNA) where: Base-Base interactions energy: -168.902 where: short stacking energy: -95.522 Base-Backbone interact. energy: -0.853 local terms energy: -149.158889 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -216.854453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.854453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.854453 (E_RNA) where: Base-Base interactions energy: -83.233 where: short stacking energy: -63.738 Base-Backbone interact. energy: 1.002 local terms energy: -134.623235 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: 3.745 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: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -834.832099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.832099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.832099 (E_RNA) where: Base-Base interactions energy: -585.340 where: short stacking energy: -258.941 Base-Backbone interact. energy: 0.141 local terms energy: -249.633089 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -70.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -821.442137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.442137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.442137 (E_RNA) where: Base-Base interactions energy: -572.616 where: short stacking energy: -239.023 Base-Backbone interact. energy: -0.134 local terms energy: -248.692548 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -68.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -825.526426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.526426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.526426 (E_RNA) where: Base-Base interactions energy: -577.467 where: short stacking energy: -240.141 Base-Backbone interact. energy: -0.287 local terms energy: -247.772277 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -74.457 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: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -786.553604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.553604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.553604 (E_RNA) where: Base-Base interactions energy: -550.543 where: short stacking energy: -227.635 Base-Backbone interact. energy: -0.376 local terms energy: -235.633854 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -72.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -689.525048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.525048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.525048 (E_RNA) where: Base-Base interactions energy: -449.648 where: short stacking energy: -187.207 Base-Backbone interact. energy: -1.205 local terms energy: -238.672280 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -58.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -640.017365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.017365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.017365 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -179.289 Base-Backbone interact. energy: -0.742 local terms energy: -210.090678 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -56.117 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: 472 Temperature: 1.200000 Total energy: -657.740685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.740685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.740685 (E_RNA) where: Base-Base interactions energy: -440.111 where: short stacking energy: -189.453 Base-Backbone interact. energy: 0.602 local terms energy: -218.231479 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -54.549 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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -442.233361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.233361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.233361 (E_RNA) where: Base-Base interactions energy: -256.295 where: short stacking energy: -130.292 Base-Backbone interact. energy: -0.477 local terms energy: -185.461467 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -298.864875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.864875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.864875 (E_RNA) where: Base-Base interactions energy: -150.874 where: short stacking energy: -98.870 Base-Backbone interact. energy: 1.042 local terms energy: -149.032960 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -213.882726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.882726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.882726 (E_RNA) where: Base-Base interactions energy: -78.637 where: short stacking energy: -65.979 Base-Backbone interact. energy: 3.489 local terms energy: -138.734626 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -842.835446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.835446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.835446 (E_RNA) where: Base-Base interactions energy: -585.850 where: short stacking energy: -253.016 Base-Backbone interact. energy: -0.794 local terms energy: -256.191815 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -74.951 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: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -832.967208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.967208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.967208 (E_RNA) where: Base-Base interactions energy: -573.439 where: short stacking energy: -251.713 Base-Backbone interact. energy: -0.079 local terms energy: -259.449918 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -81.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -813.042846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.042846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.042846 (E_RNA) where: Base-Base interactions energy: -569.904 where: short stacking energy: -232.681 Base-Backbone interact. energy: -0.330 local terms energy: -242.808895 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -791.580291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.580291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.580291 (E_RNA) where: Base-Base interactions energy: -569.105 where: short stacking energy: -227.396 Base-Backbone interact. energy: -1.121 local terms energy: -221.354666 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -693.202312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.202312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.202312 (E_RNA) where: Base-Base interactions energy: -469.489 where: short stacking energy: -209.912 Base-Backbone interact. energy: -1.264 local terms energy: -222.448917 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -668.232902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.232902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.232902 (E_RNA) where: Base-Base interactions energy: -445.965 where: short stacking energy: -207.060 Base-Backbone interact. energy: -1.711 local terms energy: -220.556709 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -59.544 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: 473 Temperature: 1.200000 Total energy: -631.268336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.268336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.268336 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -192.722 Base-Backbone interact. energy: -0.386 local terms energy: -208.232161 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -450.924471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.924471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.924471 (E_RNA) where: Base-Base interactions energy: -275.041 where: short stacking energy: -130.791 Base-Backbone interact. energy: 0.138 local terms energy: -176.022300 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -296.358347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.358347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.358347 (E_RNA) where: Base-Base interactions energy: -157.073 where: short stacking energy: -93.084 Base-Backbone interact. energy: -0.455 local terms energy: -138.829999 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -238.649682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.649682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.649682 (E_RNA) where: Base-Base interactions energy: -91.896 where: short stacking energy: -87.902 Base-Backbone interact. energy: -0.485 local terms energy: -146.269138 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -11.674 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: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -840.221950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.221950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.221950 (E_RNA) where: Base-Base interactions energy: -578.018 where: short stacking energy: -253.583 Base-Backbone interact. energy: 0.604 local terms energy: -262.807184 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -72.487 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: 474 Temperature: 0.950000 Total energy: -835.103682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.103682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.103682 (E_RNA) where: Base-Base interactions energy: -569.528 where: short stacking energy: -248.471 Base-Backbone interact. energy: -0.969 local terms energy: -264.606491 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -78.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -812.671148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.671148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.671148 (E_RNA) where: Base-Base interactions energy: -554.347 where: short stacking energy: -230.992 Base-Backbone interact. energy: -0.652 local terms energy: -257.671799 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -76.425 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: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -784.807167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.807167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.807167 (E_RNA) where: Base-Base interactions energy: -543.233 where: short stacking energy: -218.278 Base-Backbone interact. energy: -0.639 local terms energy: -240.934803 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -38.996 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: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -689.333086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.333086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.333086 (E_RNA) where: Base-Base interactions energy: -466.453 where: short stacking energy: -198.732 Base-Backbone interact. energy: -0.191 local terms energy: -222.688918 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -61.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -645.471114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.471114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.471114 (E_RNA) where: Base-Base interactions energy: -429.371 where: short stacking energy: -192.777 Base-Backbone interact. energy: -1.285 local terms energy: -214.815199 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -608.887654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.887654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.887654 (E_RNA) where: Base-Base interactions energy: -414.489 where: short stacking energy: -178.911 Base-Backbone interact. energy: -3.620 local terms energy: -190.778976 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -41.730 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -410.934837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.934837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.934837 (E_RNA) where: Base-Base interactions energy: -229.793 where: short stacking energy: -105.513 Base-Backbone interact. energy: -2.375 local terms energy: -178.767031 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -12.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -297.680751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.680751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.680751 (E_RNA) where: Base-Base interactions energy: -148.191 where: short stacking energy: -84.310 Base-Backbone interact. energy: 0.292 local terms energy: -149.781797 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -225.848964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.848964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.848964 (E_RNA) where: Base-Base interactions energy: -86.703 where: short stacking energy: -72.706 Base-Backbone interact. energy: 1.433 local terms energy: -140.578884 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -846.300720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.300720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.300720 (E_RNA) where: Base-Base interactions energy: -584.845 where: short stacking energy: -254.880 Base-Backbone interact. energy: -0.601 local terms energy: -260.855364 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -72.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -824.184865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.184865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.184865 (E_RNA) where: Base-Base interactions energy: -571.690 where: short stacking energy: -245.305 Base-Backbone interact. energy: -1.066 local terms energy: -251.428885 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -76.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -822.003757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.003757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.003757 (E_RNA) where: Base-Base interactions energy: -570.078 where: short stacking energy: -240.232 Base-Backbone interact. energy: -0.926 local terms energy: -250.999550 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -72.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -801.861755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.861755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.861755 (E_RNA) where: Base-Base interactions energy: -559.905 where: short stacking energy: -240.263 Base-Backbone interact. energy: 4.329 local terms energy: -246.285829 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -713.416697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.416697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.416697 (E_RNA) where: Base-Base interactions energy: -473.778 where: short stacking energy: -205.042 Base-Backbone interact. energy: 1.322 local terms energy: -240.961404 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -65.852 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: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -633.298553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.298553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.298553 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -178.298 Base-Backbone interact. energy: -1.038 local terms energy: -217.041680 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -605.288857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.288857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.288857 (E_RNA) where: Base-Base interactions energy: -407.085 where: short stacking energy: -173.099 Base-Backbone interact. energy: -1.894 local terms energy: -196.309623 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -421.528666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.528666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.528666 (E_RNA) where: Base-Base interactions energy: -244.854 where: short stacking energy: -121.861 Base-Backbone interact. energy: -1.240 local terms energy: -175.434395 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -285.177422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.177422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.177422 (E_RNA) where: Base-Base interactions energy: -156.366 where: short stacking energy: -98.726 Base-Backbone interact. energy: -0.033 local terms energy: -128.779257 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -231.620887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.620887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.620887 (E_RNA) where: Base-Base interactions energy: -90.336 where: short stacking energy: -55.881 Base-Backbone interact. energy: 0.480 local terms energy: -141.764699 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: 1.399 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: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -845.813274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.813274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.813274 (E_RNA) where: Base-Base interactions energy: -578.635 where: short stacking energy: -260.716 Base-Backbone interact. energy: -0.236 local terms energy: -266.942835 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -79.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -822.403752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.403752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.403752 (E_RNA) where: Base-Base interactions energy: -553.978 where: short stacking energy: -241.832 Base-Backbone interact. energy: -0.635 local terms energy: -267.791341 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -79.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -810.545259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.545259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.545259 (E_RNA) where: Base-Base interactions energy: -562.850 where: short stacking energy: -241.182 Base-Backbone interact. energy: -0.355 local terms energy: -247.339417 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -74.391 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: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -779.820769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.820769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.820769 (E_RNA) where: Base-Base interactions energy: -544.786 where: short stacking energy: -229.984 Base-Backbone interact. energy: 0.268 local terms energy: -235.303500 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -713.391966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.391966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.391966 (E_RNA) where: Base-Base interactions energy: -488.223 where: short stacking energy: -200.131 Base-Backbone interact. energy: 0.638 local terms energy: -225.806521 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -64.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -661.846482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.846482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.846482 (E_RNA) where: Base-Base interactions energy: -460.071 where: short stacking energy: -201.545 Base-Backbone interact. energy: -0.811 local terms energy: -200.964921 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -578.301221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.301221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.301221 (E_RNA) where: Base-Base interactions energy: -384.010 where: short stacking energy: -180.733 Base-Backbone interact. energy: -0.229 local terms energy: -194.062309 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -49.906 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: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -401.303551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.303551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.303551 (E_RNA) where: Base-Base interactions energy: -252.557 where: short stacking energy: -132.015 Base-Backbone interact. energy: 0.304 local terms energy: -149.050395 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -238.726042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.726042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.726042 (E_RNA) where: Base-Base interactions energy: -102.696 where: short stacking energy: -50.027 Base-Backbone interact. energy: -0.627 local terms energy: -135.402744 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: 5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -284.236562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.236562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.236562 (E_RNA) where: Base-Base interactions energy: -149.114 where: short stacking energy: -82.066 Base-Backbone interact. energy: 0.843 local terms energy: -135.965520 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -849.280313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.280313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.280313 (E_RNA) where: Base-Base interactions energy: -585.341 where: short stacking energy: -259.993 Base-Backbone interact. energy: -1.216 local terms energy: -262.722887 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -76.559 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: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -859.877930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.877930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.877930 (E_RNA) where: Base-Base interactions energy: -593.753 where: short stacking energy: -272.706 Base-Backbone interact. energy: -0.795 local terms energy: -265.329246 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -83.592 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -820.727383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.727383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.727383 (E_RNA) where: Base-Base interactions energy: -553.427 where: short stacking energy: -229.312 Base-Backbone interact. energy: -0.431 local terms energy: -266.868577 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -75.699 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: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -794.763118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.763118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.763118 (E_RNA) where: Base-Base interactions energy: -561.519 where: short stacking energy: -225.322 Base-Backbone interact. energy: -0.468 local terms energy: -232.776556 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -65.580 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: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -703.485920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.485920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.485920 (E_RNA) where: Base-Base interactions energy: -477.147 where: short stacking energy: -220.860 Base-Backbone interact. energy: -0.286 local terms energy: -226.052864 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -641.134959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.134959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.134959 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -187.315 Base-Backbone interact. energy: 0.028 local terms energy: -203.938825 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -611.734300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.734300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.734300 (E_RNA) where: Base-Base interactions energy: -404.352 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.812 local terms energy: -206.571134 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -404.139423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.139423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.139423 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -112.688 Base-Backbone interact. energy: -1.966 local terms energy: -173.034257 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -283.478937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.478937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.478937 (E_RNA) where: Base-Base interactions energy: -136.476 where: short stacking energy: -62.387 Base-Backbone interact. energy: 0.056 local terms energy: -147.058809 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: 3.232 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -277.992793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.992793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.992793 (E_RNA) where: Base-Base interactions energy: -136.978 where: short stacking energy: -87.238 Base-Backbone interact. energy: -0.195 local terms energy: -140.819691 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -860.853776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.853776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.853776 (E_RNA) where: Base-Base interactions energy: -599.068 where: short stacking energy: -269.817 Base-Backbone interact. energy: 0.164 local terms energy: -261.949666 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -81.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -848.049154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.049154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.049154 (E_RNA) where: Base-Base interactions energy: -584.587 where: short stacking energy: -257.408 Base-Backbone interact. energy: -2.410 local terms energy: -261.052020 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -78.608 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: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -825.896468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.896468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.896468 (E_RNA) where: Base-Base interactions energy: -569.506 where: short stacking energy: -228.142 Base-Backbone interact. energy: -1.638 local terms energy: -254.751974 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -73.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -761.543806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.543806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.543806 (E_RNA) where: Base-Base interactions energy: -530.797 where: short stacking energy: -219.430 Base-Backbone interact. energy: -0.383 local terms energy: -230.364235 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -60.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -703.500704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.500704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.500704 (E_RNA) where: Base-Base interactions energy: -473.606 where: short stacking energy: -208.337 Base-Backbone interact. energy: 1.430 local terms energy: -231.324296 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -650.842362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.842362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.842362 (E_RNA) where: Base-Base interactions energy: -447.122 where: short stacking energy: -191.798 Base-Backbone interact. energy: -1.520 local terms energy: -202.200256 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -42.150 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: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -575.346836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.346836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.346836 (E_RNA) where: Base-Base interactions energy: -364.899 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.962 local terms energy: -209.485849 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -33.258 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: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -374.146425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.146425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.146425 (E_RNA) where: Base-Base interactions energy: -218.650 where: short stacking energy: -102.529 Base-Backbone interact. energy: -0.440 local terms energy: -155.056078 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -321.845383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.845383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.845383 (E_RNA) where: Base-Base interactions energy: -177.125 where: short stacking energy: -96.209 Base-Backbone interact. energy: 0.222 local terms energy: -144.942273 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -3.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -267.410480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.410480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.410480 (E_RNA) where: Base-Base interactions energy: -116.311 where: short stacking energy: -57.620 Base-Backbone interact. energy: 0.679 local terms energy: -151.778250 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -865.341256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.341256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.341256 (E_RNA) where: Base-Base interactions energy: -606.308 where: short stacking energy: -263.518 Base-Backbone interact. energy: -0.653 local terms energy: -258.380693 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -79.416 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: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -820.029179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.029179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.029179 (E_RNA) where: Base-Base interactions energy: -568.878 where: short stacking energy: -238.726 Base-Backbone interact. energy: -0.621 local terms energy: -250.530842 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -828.180620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.180620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.180620 (E_RNA) where: Base-Base interactions energy: -565.419 where: short stacking energy: -257.407 Base-Backbone interact. energy: -1.173 local terms energy: -261.589091 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -78.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -802.990257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.990257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.990257 (E_RNA) where: Base-Base interactions energy: -563.905 where: short stacking energy: -210.627 Base-Backbone interact. energy: -0.692 local terms energy: -238.393485 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -731.821647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.821647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.821647 (E_RNA) where: Base-Base interactions energy: -495.436 where: short stacking energy: -217.840 Base-Backbone interact. energy: -0.360 local terms energy: -236.024993 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -67.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -654.877515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.877515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.877515 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -186.870 Base-Backbone interact. energy: 0.894 local terms energy: -221.419691 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -51.716 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: 479 Temperature: 1.200000 Total energy: -571.100601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.100601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.100601 (E_RNA) where: Base-Base interactions energy: -366.333 where: short stacking energy: -180.362 Base-Backbone interact. energy: -0.452 local terms energy: -204.316079 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -350.364364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.364364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.364364 (E_RNA) where: Base-Base interactions energy: -186.851 where: short stacking energy: -100.871 Base-Backbone interact. energy: 0.520 local terms energy: -164.033024 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -15.814 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: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -330.978677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.978677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.978677 (E_RNA) where: Base-Base interactions energy: -201.799 where: short stacking energy: -105.101 Base-Backbone interact. energy: 0.450 local terms energy: -129.629345 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -214.158711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.158711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.158711 (E_RNA) where: Base-Base interactions energy: -83.970 where: short stacking energy: -68.927 Base-Backbone interact. energy: 2.092 local terms energy: -132.281087 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: 3.424 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -871.715955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.715955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.715955 (E_RNA) where: Base-Base interactions energy: -599.362 where: short stacking energy: -254.214 Base-Backbone interact. energy: -1.131 local terms energy: -271.223926 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -79.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -830.691687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.691687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.691687 (E_RNA) where: Base-Base interactions energy: -569.550 where: short stacking energy: -245.202 Base-Backbone interact. energy: -0.512 local terms energy: -260.629853 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -76.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -806.781611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.781611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.781611 (E_RNA) where: Base-Base interactions energy: -568.228 where: short stacking energy: -224.698 Base-Backbone interact. energy: -0.010 local terms energy: -238.543893 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -62.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -801.408245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.408245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.408245 (E_RNA) where: Base-Base interactions energy: -556.175 where: short stacking energy: -237.969 Base-Backbone interact. energy: -0.459 local terms energy: -244.774420 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -70.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -736.700601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.700601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.700601 (E_RNA) where: Base-Base interactions energy: -523.532 where: short stacking energy: -227.610 Base-Backbone interact. energy: -0.731 local terms energy: -212.437226 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -67.128 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: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -651.385826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.385826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.385826 (E_RNA) where: Base-Base interactions energy: -448.262 where: short stacking energy: -184.035 Base-Backbone interact. energy: -1.663 local terms energy: -201.460663 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -562.988403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.988403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.988403 (E_RNA) where: Base-Base interactions energy: -350.662 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.786 local terms energy: -211.540573 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -337.273058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.273058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.273058 (E_RNA) where: Base-Base interactions energy: -168.832 where: short stacking energy: -96.772 Base-Backbone interact. energy: -1.008 local terms energy: -167.433018 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -12.628 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: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -350.808120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.808120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.808120 (E_RNA) where: Base-Base interactions energy: -192.643 where: short stacking energy: -86.158 Base-Backbone interact. energy: -1.791 local terms energy: -156.374746 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -206.886200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.886200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.886200 (E_RNA) where: Base-Base interactions energy: -71.459 where: short stacking energy: -68.615 Base-Backbone interact. energy: 1.068 local terms energy: -136.494773 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: 2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -855.405595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.405595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.405595 (E_RNA) where: Base-Base interactions energy: -582.176 where: short stacking energy: -248.999 Base-Backbone interact. energy: -0.312 local terms energy: -272.917138 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -37.270 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: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -839.001093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.001093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.001093 (E_RNA) where: Base-Base interactions energy: -573.232 where: short stacking energy: -252.992 Base-Backbone interact. energy: -0.226 local terms energy: -265.543450 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -81.442 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: 481 Temperature: 1.000000 Total energy: -795.212405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.212405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.212405 (E_RNA) where: Base-Base interactions energy: -558.951 where: short stacking energy: -234.997 Base-Backbone interact. energy: -0.598 local terms energy: -235.663370 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -62.695 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: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -800.984322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.984322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.984322 (E_RNA) where: Base-Base interactions energy: -556.700 where: short stacking energy: -254.391 Base-Backbone interact. energy: 0.797 local terms energy: -245.081986 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -75.088 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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -719.708674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.708674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.708674 (E_RNA) where: Base-Base interactions energy: -483.777 where: short stacking energy: -212.208 Base-Backbone interact. energy: -1.124 local terms energy: -234.806813 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -65.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -652.653764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.653764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.653764 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -184.726 Base-Backbone interact. energy: -1.108 local terms energy: -210.697154 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -565.523711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.523711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.523711 (E_RNA) where: Base-Base interactions energy: -368.578 where: short stacking energy: -167.871 Base-Backbone interact. energy: -1.445 local terms energy: -195.500669 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -423.466100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.466100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.466100 (E_RNA) where: Base-Base interactions energy: -251.382 where: short stacking energy: -135.819 Base-Backbone interact. energy: -0.507 local terms energy: -171.577135 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -34.391 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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -342.599692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.599692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.599692 (E_RNA) where: Base-Base interactions energy: -183.948 where: short stacking energy: -115.029 Base-Backbone interact. energy: 1.324 local terms energy: -159.975145 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -13.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -222.098021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.098021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.098021 (E_RNA) where: Base-Base interactions energy: -82.491 where: short stacking energy: -77.333 Base-Backbone interact. energy: 2.244 local terms energy: -141.851156 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -846.985409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.985409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.985409 (E_RNA) where: Base-Base interactions energy: -589.716 where: short stacking energy: -261.661 Base-Backbone interact. energy: -0.494 local terms energy: -256.774695 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -75.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -838.822843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.822843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.822843 (E_RNA) where: Base-Base interactions energy: -579.214 where: short stacking energy: -263.396 Base-Backbone interact. energy: 1.152 local terms energy: -260.760572 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -82.527 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: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -826.670414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.670414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.670414 (E_RNA) where: Base-Base interactions energy: -592.545 where: short stacking energy: -233.453 Base-Backbone interact. energy: -1.204 local terms energy: -232.921623 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -64.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -777.874980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.874980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.874980 (E_RNA) where: Base-Base interactions energy: -553.408 where: short stacking energy: -227.111 Base-Backbone interact. energy: 0.734 local terms energy: -225.200815 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -669.806648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.806648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.806648 (E_RNA) where: Base-Base interactions energy: -462.202 where: short stacking energy: -187.559 Base-Backbone interact. energy: -0.161 local terms energy: -207.444254 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -708.751684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.751684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.751684 (E_RNA) where: Base-Base interactions energy: -471.194 where: short stacking energy: -219.122 Base-Backbone interact. energy: -1.270 local terms energy: -236.287986 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -65.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -571.168175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.168175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.168175 (E_RNA) where: Base-Base interactions energy: -374.866 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.329 local terms energy: -195.973800 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -423.189001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.189001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.189001 (E_RNA) where: Base-Base interactions energy: -254.896 where: short stacking energy: -132.325 Base-Backbone interact. energy: -0.707 local terms energy: -167.585564 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -316.298607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.298607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.298607 (E_RNA) where: Base-Base interactions energy: -152.761 where: short stacking energy: -82.997 Base-Backbone interact. energy: -0.586 local terms energy: -162.951590 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -217.960956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.960956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.960956 (E_RNA) where: Base-Base interactions energy: -95.632 where: short stacking energy: -68.617 Base-Backbone interact. energy: -0.472 local terms energy: -121.857024 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: 3.738 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: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -846.829495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.829495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.829495 (E_RNA) where: Base-Base interactions energy: -593.470 where: short stacking energy: -259.280 Base-Backbone interact. energy: -1.369 local terms energy: -251.990698 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -71.607 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: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -846.765849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.765849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.765849 (E_RNA) where: Base-Base interactions energy: -579.968 where: short stacking energy: -253.139 Base-Backbone interact. energy: -0.548 local terms energy: -266.250316 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -77.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -805.973268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.973268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.973268 (E_RNA) where: Base-Base interactions energy: -563.546 where: short stacking energy: -222.553 Base-Backbone interact. energy: 2.338 local terms energy: -244.765754 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -64.805 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -783.781131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.781131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.781131 (E_RNA) where: Base-Base interactions energy: -541.187 where: short stacking energy: -206.766 Base-Backbone interact. energy: -0.907 local terms energy: -241.687286 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -59.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -667.876545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.876545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.876545 (E_RNA) where: Base-Base interactions energy: -461.918 where: short stacking energy: -194.135 Base-Backbone interact. energy: 1.831 local terms energy: -207.789303 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -49.713 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: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -691.374432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.374432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.374432 (E_RNA) where: Base-Base interactions energy: -469.980 where: short stacking energy: -213.569 Base-Backbone interact. energy: -1.325 local terms energy: -220.069135 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -68.720 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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -582.522477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.522477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.522477 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -180.796 Base-Backbone interact. energy: -0.606 local terms energy: -197.652462 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -413.492398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.492398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.492398 (E_RNA) where: Base-Base interactions energy: -253.292 where: short stacking energy: -114.015 Base-Backbone interact. energy: 0.300 local terms energy: -160.500517 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -15.037 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: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -320.260662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.260662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.260662 (E_RNA) where: Base-Base interactions energy: -158.753 where: short stacking energy: -81.558 Base-Backbone interact. energy: 0.239 local terms energy: -161.747374 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -212.548859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.548859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.548859 (E_RNA) where: Base-Base interactions energy: -79.757 where: short stacking energy: -56.995 Base-Backbone interact. energy: -1.323 local terms energy: -131.468750 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: 1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -837.237427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.237427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.237427 (E_RNA) where: Base-Base interactions energy: -593.422 where: short stacking energy: -248.258 Base-Backbone interact. energy: 0.997 local terms energy: -244.812824 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -72.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -850.617494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.617494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.617494 (E_RNA) where: Base-Base interactions energy: -577.968 where: short stacking energy: -244.296 Base-Backbone interact. energy: -0.351 local terms energy: -272.298435 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -81.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -784.684683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.684683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.684683 (E_RNA) where: Base-Base interactions energy: -545.924 where: short stacking energy: -211.266 Base-Backbone interact. energy: 0.337 local terms energy: -239.097516 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -65.247 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -806.515896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.515896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.515896 (E_RNA) where: Base-Base interactions energy: -564.870 where: short stacking energy: -225.962 Base-Backbone interact. energy: -1.169 local terms energy: -240.476592 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -696.354625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.354625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.354625 (E_RNA) where: Base-Base interactions energy: -477.305 where: short stacking energy: -223.751 Base-Backbone interact. energy: -2.049 local terms energy: -217.000765 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -64.417 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: 484 Temperature: 1.150000 Total energy: -647.798659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.798659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.798659 (E_RNA) where: Base-Base interactions energy: -432.856 where: short stacking energy: -190.878 Base-Backbone interact. energy: -1.052 local terms energy: -213.889995 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -54.897 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: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -569.017366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.017366 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.077 local terms energy: -196.310028 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -46.283 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: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -390.937969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.937969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.937969 (E_RNA) where: Base-Base interactions energy: -231.312 where: short stacking energy: -127.315 Base-Backbone interact. energy: 0.401 local terms energy: -160.027139 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -305.494441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.494441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.494441 (E_RNA) where: Base-Base interactions energy: -157.948 where: short stacking energy: -83.826 Base-Backbone interact. energy: -1.056 local terms energy: -146.490389 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -8.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -217.236249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.236249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.236249 (E_RNA) where: Base-Base interactions energy: -83.998 where: short stacking energy: -57.361 Base-Backbone interact. energy: 0.914 local terms energy: -134.152369 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: 1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -838.363305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.363305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.363305 (E_RNA) where: Base-Base interactions energy: -576.551 where: short stacking energy: -259.681 Base-Backbone interact. energy: -0.092 local terms energy: -261.720565 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -76.421 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: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -838.917754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.917754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.917754 (E_RNA) where: Base-Base interactions energy: -584.798 where: short stacking energy: -243.869 Base-Backbone interact. energy: -0.569 local terms energy: -253.550098 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -72.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -811.110415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.110415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.110415 (E_RNA) where: Base-Base interactions energy: -569.958 where: short stacking energy: -237.782 Base-Backbone interact. energy: -1.601 local terms energy: -239.551013 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -71.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -815.432730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.432730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.432730 (E_RNA) where: Base-Base interactions energy: -570.640 where: short stacking energy: -250.105 Base-Backbone interact. energy: -0.379 local terms energy: -244.413445 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -73.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -694.852444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.852444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.852444 (E_RNA) where: Base-Base interactions energy: -463.542 where: short stacking energy: -204.214 Base-Backbone interact. energy: -2.463 local terms energy: -228.847162 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -635.146459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.146459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.146459 (E_RNA) where: Base-Base interactions energy: -430.052 where: short stacking energy: -178.425 Base-Backbone interact. energy: -1.161 local terms energy: -203.933682 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -39.249 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: 485 Temperature: 1.200000 Total energy: -599.804478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.804478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804478 (E_RNA) where: Base-Base interactions energy: -395.019 where: short stacking energy: -166.782 Base-Backbone interact. energy: 0.270 local terms energy: -205.055614 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -304.950423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.950423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.950423 (E_RNA) where: Base-Base interactions energy: -135.059 where: short stacking energy: -88.379 Base-Backbone interact. energy: -0.969 local terms energy: -168.922292 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -12.203 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: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -358.834038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.834038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.834038 (E_RNA) where: Base-Base interactions energy: -200.658 where: short stacking energy: -112.142 Base-Backbone interact. energy: -0.507 local terms energy: -157.669247 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -26.269 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: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -224.060254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.060254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.060254 (E_RNA) where: Base-Base interactions energy: -91.969 where: short stacking energy: -60.722 Base-Backbone interact. energy: 1.511 local terms energy: -133.601625 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: 0.270 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: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -860.306328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.306328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.306328 (E_RNA) where: Base-Base interactions energy: -599.898 where: short stacking energy: -273.679 Base-Backbone interact. energy: -0.188 local terms energy: -260.220385 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -85.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -816.383539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.383539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.383539 (E_RNA) where: Base-Base interactions energy: -569.136 where: short stacking energy: -240.444 Base-Backbone interact. energy: -0.307 local terms energy: -246.940885 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -71.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -823.613428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.613428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.613428 (E_RNA) where: Base-Base interactions energy: -565.945 where: short stacking energy: -247.969 Base-Backbone interact. energy: -0.850 local terms energy: -256.817988 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -77.046 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: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -789.886027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.886027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.886027 (E_RNA) where: Base-Base interactions energy: -549.004 where: short stacking energy: -234.291 Base-Backbone interact. energy: 0.175 local terms energy: -241.056461 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -672.758028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.758028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.758028 (E_RNA) where: Base-Base interactions energy: -452.397 where: short stacking energy: -185.374 Base-Backbone interact. energy: -1.737 local terms energy: -218.623681 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -673.957397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.957397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.957397 (E_RNA) where: Base-Base interactions energy: -454.106 where: short stacking energy: -198.556 Base-Backbone interact. energy: -0.348 local terms energy: -219.504079 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -586.634986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.634986 (E_RNA) where: Base-Base interactions energy: -384.561 where: short stacking energy: -183.769 Base-Backbone interact. energy: -0.520 local terms energy: -201.554230 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -317.428285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.428285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.428285 (E_RNA) where: Base-Base interactions energy: -164.637 where: short stacking energy: -80.408 Base-Backbone interact. energy: -2.361 local terms energy: -150.430377 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -366.986351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.986351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.986351 (E_RNA) where: Base-Base interactions energy: -208.172 where: short stacking energy: -109.561 Base-Backbone interact. energy: -3.138 local terms energy: -155.676807 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -202.629583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.629583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.629583 (E_RNA) where: Base-Base interactions energy: -78.197 where: short stacking energy: -58.967 Base-Backbone interact. energy: -0.851 local terms energy: -123.581846 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: 14.388 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: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -876.195005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.195005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.195005 (E_RNA) where: Base-Base interactions energy: -604.897 where: short stacking energy: -268.294 Base-Backbone interact. energy: -0.788 local terms energy: -270.509781 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -81.021 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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -834.330796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.330796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.330796 (E_RNA) where: Base-Base interactions energy: -582.089 where: short stacking energy: -255.295 Base-Backbone interact. energy: -0.087 local terms energy: -252.154809 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -809.809609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.809609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.809609 (E_RNA) where: Base-Base interactions energy: -569.546 where: short stacking energy: -248.565 Base-Backbone interact. energy: 1.023 local terms energy: -241.286449 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -787.972484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.972484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.972484 (E_RNA) where: Base-Base interactions energy: -548.779 where: short stacking energy: -222.043 Base-Backbone interact. energy: -1.453 local terms energy: -237.740006 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -67.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -655.715304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.715304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.715304 (E_RNA) where: Base-Base interactions energy: -447.098 where: short stacking energy: -202.364 Base-Backbone interact. energy: -0.371 local terms energy: -208.245882 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -57.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -656.429499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.429499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.429499 (E_RNA) where: Base-Base interactions energy: -446.626 where: short stacking energy: -195.500 Base-Backbone interact. energy: -0.867 local terms energy: -208.935735 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -59.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -546.766620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.766620 (E_RNA) where: Base-Base interactions energy: -345.704 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.532 local terms energy: -200.530709 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -47.579 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: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -412.095355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.095355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.095355 (E_RNA) where: Base-Base interactions energy: -235.457 where: short stacking energy: -139.286 Base-Backbone interact. energy: 0.008 local terms energy: -176.645784 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -279.740523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.740523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.740523 (E_RNA) where: Base-Base interactions energy: -137.272 where: short stacking energy: -85.608 Base-Backbone interact. energy: -1.921 local terms energy: -140.547955 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -1.027 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: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -265.278768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.278768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.278768 (E_RNA) where: Base-Base interactions energy: -133.050 where: short stacking energy: -80.257 Base-Backbone interact. energy: 2.681 local terms energy: -134.910575 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -859.301869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.301869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.301869 (E_RNA) where: Base-Base interactions energy: -591.021 where: short stacking energy: -258.194 Base-Backbone interact. energy: 1.760 local terms energy: -270.040841 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -41.707 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: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -831.104751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.104751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.104751 (E_RNA) where: Base-Base interactions energy: -577.693 where: short stacking energy: -257.677 Base-Backbone interact. energy: -1.413 local terms energy: -251.998288 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -70.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -797.034199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.034199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.034199 (E_RNA) where: Base-Base interactions energy: -546.750 where: short stacking energy: -240.791 Base-Backbone interact. energy: -0.891 local terms energy: -249.393435 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -780.630225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.630225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.630225 (E_RNA) where: Base-Base interactions energy: -539.982 where: short stacking energy: -216.584 Base-Backbone interact. energy: 1.028 local terms energy: -241.675920 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -65.654 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -684.067841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.067841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.067841 (E_RNA) where: Base-Base interactions energy: -456.058 where: short stacking energy: -207.686 Base-Backbone interact. energy: -0.207 local terms energy: -227.803567 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -65.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -643.860963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.860963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.860963 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -179.073 Base-Backbone interact. energy: -0.598 local terms energy: -217.287046 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -554.121316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.121316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.121316 (E_RNA) where: Base-Base interactions energy: -361.726 where: short stacking energy: -168.235 Base-Backbone interact. energy: -2.166 local terms energy: -190.229360 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -37.934 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: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -386.501512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.501512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.501512 (E_RNA) where: Base-Base interactions energy: -213.560 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.693 local terms energy: -172.248730 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -288.250372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.250372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.250372 (E_RNA) where: Base-Base interactions energy: -137.169 where: short stacking energy: -75.397 Base-Backbone interact. energy: 0.845 local terms energy: -151.926422 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -244.636203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.636203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.636203 (E_RNA) where: Base-Base interactions energy: -108.438 where: short stacking energy: -65.110 Base-Backbone interact. energy: -0.160 local terms energy: -136.037976 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -6.078 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: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -851.397450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.397450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.397450 (E_RNA) where: Base-Base interactions energy: -589.537 where: short stacking energy: -260.381 Base-Backbone interact. energy: -0.976 local terms energy: -260.884328 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -79.449 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: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -819.796461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.796461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.796461 (E_RNA) where: Base-Base interactions energy: -569.298 where: short stacking energy: -253.202 Base-Backbone interact. energy: 0.702 local terms energy: -251.201033 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -73.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -786.582773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.582773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.582773 (E_RNA) where: Base-Base interactions energy: -535.297 where: short stacking energy: -238.998 Base-Backbone interact. energy: -1.520 local terms energy: -249.766099 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -771.683004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.683004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.683004 (E_RNA) where: Base-Base interactions energy: -523.085 where: short stacking energy: -221.236 Base-Backbone interact. energy: -3.065 local terms energy: -245.532620 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -66.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -674.747000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.747000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.747000 (E_RNA) where: Base-Base interactions energy: -445.313 where: short stacking energy: -197.519 Base-Backbone interact. energy: -0.475 local terms energy: -228.959710 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -625.002504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.002504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.002504 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -171.922 Base-Backbone interact. energy: -1.128 local terms energy: -209.318952 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -552.086795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.086795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.086795 (E_RNA) where: Base-Base interactions energy: -362.734 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.766 local terms energy: -188.586838 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -383.880224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.880224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.880224 (E_RNA) where: Base-Base interactions energy: -239.366 where: short stacking energy: -118.463 Base-Backbone interact. energy: 3.244 local terms energy: -147.757893 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -16.649 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: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -285.950135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.950135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.950135 (E_RNA) where: Base-Base interactions energy: -143.370 where: short stacking energy: -76.681 Base-Backbone interact. energy: 0.500 local terms energy: -143.080388 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -211.429756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.429756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.429756 (E_RNA) where: Base-Base interactions energy: -87.995 where: short stacking energy: -56.202 Base-Backbone interact. energy: -1.787 local terms energy: -121.648282 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: 10.382 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -852.628711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.628711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.628711 (E_RNA) where: Base-Base interactions energy: -586.693 where: short stacking energy: -261.628 Base-Backbone interact. energy: -1.230 local terms energy: -264.706274 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -33.150 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: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -820.947802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.947802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.947802 (E_RNA) where: Base-Base interactions energy: -583.797 where: short stacking energy: -244.967 Base-Backbone interact. energy: -1.680 local terms energy: -235.470544 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -67.063 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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -788.570034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.570034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.570034 (E_RNA) where: Base-Base interactions energy: -548.450 where: short stacking energy: -229.139 Base-Backbone interact. energy: 0.721 local terms energy: -240.841066 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -66.259 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: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -791.407523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.407523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.407523 (E_RNA) where: Base-Base interactions energy: -555.097 where: short stacking energy: -235.421 Base-Backbone interact. energy: -0.495 local terms energy: -235.815175 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -71.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -705.371671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.371671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.371671 (E_RNA) where: Base-Base interactions energy: -483.403 where: short stacking energy: -219.024 Base-Backbone interact. energy: 1.428 local terms energy: -223.396148 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -66.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -655.205525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.205525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.205525 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -190.285 Base-Backbone interact. energy: -1.087 local terms energy: -228.603716 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -560.344585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.344585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.344585 (E_RNA) where: Base-Base interactions energy: -357.266 where: short stacking energy: -161.751 Base-Backbone interact. energy: -1.077 local terms energy: -202.002337 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -415.395016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.395016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.395016 (E_RNA) where: Base-Base interactions energy: -235.913 where: short stacking energy: -104.339 Base-Backbone interact. energy: -0.431 local terms energy: -179.050795 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -16.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -317.895422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.895422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.895422 (E_RNA) where: Base-Base interactions energy: -167.699 where: short stacking energy: -98.299 Base-Backbone interact. energy: 0.912 local terms energy: -151.109013 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -225.126702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.126702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.126702 (E_RNA) where: Base-Base interactions energy: -78.536 where: short stacking energy: -57.426 Base-Backbone interact. energy: 0.751 local terms energy: -147.342351 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: 0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -862.195451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.195451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.195451 (E_RNA) where: Base-Base interactions energy: -587.268 where: short stacking energy: -256.174 Base-Backbone interact. energy: -1.471 local terms energy: -273.456044 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -80.759 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: 491 Temperature: 0.950000 Total energy: -846.511832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.511832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.511832 (E_RNA) where: Base-Base interactions energy: -590.031 where: short stacking energy: -268.769 Base-Backbone interact. energy: -1.545 local terms energy: -254.935525 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -79.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -777.817379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.817379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.817379 (E_RNA) where: Base-Base interactions energy: -539.079 where: short stacking energy: -205.807 Base-Backbone interact. energy: 1.295 local terms energy: -240.033309 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -794.683111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.683111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.683111 (E_RNA) where: Base-Base interactions energy: -565.804 where: short stacking energy: -223.870 Base-Backbone interact. energy: -1.265 local terms energy: -227.614676 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -67.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -722.290947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.290947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.290947 (E_RNA) where: Base-Base interactions energy: -493.980 where: short stacking energy: -213.404 Base-Backbone interact. energy: 0.039 local terms energy: -228.349461 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -61.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -635.651471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.651471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.651471 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -199.080 Base-Backbone interact. energy: -0.489 local terms energy: -208.516469 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -566.706573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.706573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.706573 (E_RNA) where: Base-Base interactions energy: -371.182 where: short stacking energy: -180.515 Base-Backbone interact. energy: -0.784 local terms energy: -194.740777 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -433.947453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.947453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.947453 (E_RNA) where: Base-Base interactions energy: -255.326 where: short stacking energy: -146.717 Base-Backbone interact. energy: -0.641 local terms energy: -177.980448 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -326.887206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.887206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.887206 (E_RNA) where: Base-Base interactions energy: -168.146 where: short stacking energy: -83.690 Base-Backbone interact. energy: 0.360 local terms energy: -159.101503 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -3.823 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: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -229.177498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.177498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.177498 (E_RNA) where: Base-Base interactions energy: -87.949 where: short stacking energy: -58.620 Base-Backbone interact. energy: 3.958 local terms energy: -145.187325 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: 0.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -863.686941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.686941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.686941 (E_RNA) where: Base-Base interactions energy: -599.464 where: short stacking energy: -250.432 Base-Backbone interact. energy: -0.525 local terms energy: -263.697583 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -77.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -841.905981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.905981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.905981 (E_RNA) where: Base-Base interactions energy: -579.669 where: short stacking energy: -253.047 Base-Backbone interact. energy: -1.077 local terms energy: -261.160018 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -76.619 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: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -808.699686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.699686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.699686 (E_RNA) where: Base-Base interactions energy: -552.158 where: short stacking energy: -240.532 Base-Backbone interact. energy: -0.468 local terms energy: -256.073458 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -68.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -790.145409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.145409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.145409 (E_RNA) where: Base-Base interactions energy: -529.282 where: short stacking energy: -229.375 Base-Backbone interact. energy: -0.356 local terms energy: -260.507141 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -69.755 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: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -698.726613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.726613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.726613 (E_RNA) where: Base-Base interactions energy: -477.275 where: short stacking energy: -216.197 Base-Backbone interact. energy: -0.266 local terms energy: -221.185363 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -57.106 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: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -635.417127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.417127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.417127 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -181.376 Base-Backbone interact. energy: -1.050 local terms energy: -209.047380 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -614.031226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.031226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.031226 (E_RNA) where: Base-Base interactions energy: -389.676 where: short stacking energy: -185.969 Base-Backbone interact. energy: -2.005 local terms energy: -222.350142 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -398.108589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.108589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.108589 (E_RNA) where: Base-Base interactions energy: -243.424 where: short stacking energy: -128.349 Base-Backbone interact. energy: 0.702 local terms energy: -155.386516 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -14.878 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: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -346.137975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.137975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.137975 (E_RNA) where: Base-Base interactions energy: -184.096 where: short stacking energy: -102.031 Base-Backbone interact. energy: -1.214 local terms energy: -160.827681 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -200.783267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.783267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.783267 (E_RNA) where: Base-Base interactions energy: -80.583 where: short stacking energy: -73.782 Base-Backbone interact. energy: -0.233 local terms energy: -119.967326 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -17.803 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: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -852.782370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.782370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.782370 (E_RNA) where: Base-Base interactions energy: -601.094 where: short stacking energy: -260.290 Base-Backbone interact. energy: -0.765 local terms energy: -250.922943 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -73.116 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: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -800.463619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.463619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.463619 (E_RNA) where: Base-Base interactions energy: -560.167 where: short stacking energy: -240.034 Base-Backbone interact. energy: -0.960 local terms energy: -239.336314 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -69.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -810.008396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.008396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.008396 (E_RNA) where: Base-Base interactions energy: -565.684 where: short stacking energy: -237.432 Base-Backbone interact. energy: -0.623 local terms energy: -243.701350 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -72.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -755.286432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.286432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.286432 (E_RNA) where: Base-Base interactions energy: -539.740 where: short stacking energy: -221.031 Base-Backbone interact. energy: 2.758 local terms energy: -218.304661 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -713.346612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.346612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.346612 (E_RNA) where: Base-Base interactions energy: -475.095 where: short stacking energy: -212.669 Base-Backbone interact. energy: 0.566 local terms energy: -238.817531 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -64.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -666.730013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.730013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.730013 (E_RNA) where: Base-Base interactions energy: -461.061 where: short stacking energy: -187.035 Base-Backbone interact. energy: -2.503 local terms energy: -203.166475 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -56.911 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: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -588.494569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.494569 (E_RNA) where: Base-Base interactions energy: -384.364 where: short stacking energy: -184.322 Base-Backbone interact. energy: -0.658 local terms energy: -203.472755 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -36.946 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: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -387.634053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.634053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.634053 (E_RNA) where: Base-Base interactions energy: -231.889 where: short stacking energy: -116.548 Base-Backbone interact. energy: -0.214 local terms energy: -155.530971 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -325.555106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.555106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.555106 (E_RNA) where: Base-Base interactions energy: -174.221 where: short stacking energy: -92.267 Base-Backbone interact. energy: 0.365 local terms energy: -151.698895 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -220.909712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.909712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.909712 (E_RNA) where: Base-Base interactions energy: -75.526 where: short stacking energy: -66.150 Base-Backbone interact. energy: -0.830 local terms energy: -144.553654 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: 9.423 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: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -855.259392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.259392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.259392 (E_RNA) where: Base-Base interactions energy: -582.851 where: short stacking energy: -263.600 Base-Backbone interact. energy: -0.677 local terms energy: -271.730796 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -77.762 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: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -816.792668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.792668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.792668 (E_RNA) where: Base-Base interactions energy: -568.141 where: short stacking energy: -243.566 Base-Backbone interact. energy: -0.088 local terms energy: -248.562906 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -76.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -791.563075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.563075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.563075 (E_RNA) where: Base-Base interactions energy: -551.800 where: short stacking energy: -235.159 Base-Backbone interact. energy: -1.668 local terms energy: -238.094271 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -65.915 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: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -800.216526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.216526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.216526 (E_RNA) where: Base-Base interactions energy: -560.393 where: short stacking energy: -208.342 Base-Backbone interact. energy: -0.842 local terms energy: -238.981997 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -715.329227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.329227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.329227 (E_RNA) where: Base-Base interactions energy: -492.959 where: short stacking energy: -220.495 Base-Backbone interact. energy: 0.008 local terms energy: -222.377586 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -64.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -643.704646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.704646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.704646 (E_RNA) where: Base-Base interactions energy: -443.013 where: short stacking energy: -179.143 Base-Backbone interact. energy: -1.086 local terms energy: -199.604941 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -575.158902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.158902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.158902 (E_RNA) where: Base-Base interactions energy: -379.664 where: short stacking energy: -169.072 Base-Backbone interact. energy: -1.276 local terms energy: -194.218452 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -41.178 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: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -391.702864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.702864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.702864 (E_RNA) where: Base-Base interactions energy: -231.141 where: short stacking energy: -117.302 Base-Backbone interact. energy: -0.376 local terms energy: -160.186272 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -17.692 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: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -305.589962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.589962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.589962 (E_RNA) where: Base-Base interactions energy: -136.698 where: short stacking energy: -76.320 Base-Backbone interact. energy: -0.802 local terms energy: -168.089716 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -233.516003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.516003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.516003 (E_RNA) where: Base-Base interactions energy: -87.309 where: short stacking energy: -72.584 Base-Backbone interact. energy: 0.069 local terms energy: -146.276065 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -876.313270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.313270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.313270 (E_RNA) where: Base-Base interactions energy: -606.416 where: short stacking energy: -273.722 Base-Backbone interact. energy: -0.299 local terms energy: -269.598417 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -79.638 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: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -829.682844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.682844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.682844 (E_RNA) where: Base-Base interactions energy: -573.722 where: short stacking energy: -232.694 Base-Backbone interact. energy: -3.618 local terms energy: -252.342376 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -65.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -822.313551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.313551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.313551 (E_RNA) where: Base-Base interactions energy: -570.362 where: short stacking energy: -249.142 Base-Backbone interact. energy: -1.520 local terms energy: -250.431383 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -67.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -773.603069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.603069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.603069 (E_RNA) where: Base-Base interactions energy: -545.158 where: short stacking energy: -229.931 Base-Backbone interact. energy: -1.433 local terms energy: -227.011561 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -693.455502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.455502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.455502 (E_RNA) where: Base-Base interactions energy: -469.685 where: short stacking energy: -213.842 Base-Backbone interact. energy: -1.050 local terms energy: -222.721054 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -60.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -620.158424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.158424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.158424 (E_RNA) where: Base-Base interactions energy: -417.555 where: short stacking energy: -161.374 Base-Backbone interact. energy: -1.012 local terms energy: -201.591568 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -39.794 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: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -574.685710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.685710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685710 (E_RNA) where: Base-Base interactions energy: -384.639 where: short stacking energy: -177.207 Base-Backbone interact. energy: 0.217 local terms energy: -190.263773 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -432.923623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.923623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.923623 (E_RNA) where: Base-Base interactions energy: -281.389 where: short stacking energy: -146.931 Base-Backbone interact. energy: 0.860 local terms energy: -152.394455 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -321.973618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.973618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.973618 (E_RNA) where: Base-Base interactions energy: -168.881 where: short stacking energy: -106.728 Base-Backbone interact. energy: 1.903 local terms energy: -154.995579 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -19.788 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: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -202.244394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.244394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.244394 (E_RNA) where: Base-Base interactions energy: -71.623 where: short stacking energy: -68.361 Base-Backbone interact. energy: 1.374 local terms energy: -131.995021 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: 3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/seq_1-dd6d3453_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -862.302447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.302447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.302447 (E_RNA) where: Base-Base interactions energy: -592.711 where: short stacking energy: -254.512 Base-Backbone interact. energy: -1.172 local terms energy: -268.419414 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -81.466 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: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -826.883020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.883020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.883020 (E_RNA) where: Base-Base interactions energy: -562.980 where: short stacking energy: -242.741 Base-Backbone interact. energy: -0.515 local terms energy: -263.387570 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -71.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -809.984732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.984732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.984732 (E_RNA) where: Base-Base interactions energy: -558.656 where: short stacking energy: -238.722 Base-Backbone interact. energy: -1.736 local terms energy: -249.592066 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -69.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -798.375336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.375336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.375336 (E_RNA) where: Base-Base interactions energy: -576.214 where: short stacking energy: -228.751 Base-Backbone interact. energy: 3.859 local terms energy: -226.020352 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -65.781 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: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -689.481833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.481833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.481833 (E_RNA) where: Base-Base interactions energy: -461.399 where: short stacking energy: -215.269 Base-Backbone interact. energy: -0.160 local terms energy: -227.922428 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -65.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -636.965922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.965922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.965922 (E_RNA) where: Base-Base interactions energy: -436.520 where: short stacking energy: -187.639 Base-Backbone interact. energy: -1.026 local terms energy: -199.419735 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -570.269823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.269823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.269823 (E_RNA) where: Base-Base interactions energy: -381.041 where: short stacking energy: -162.733 Base-Backbone interact. energy: -1.393 local terms energy: -187.836433 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -34.926 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: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -406.167924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.167924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.167924 (E_RNA) where: Base-Base interactions energy: -239.053 where: short stacking energy: -113.748 Base-Backbone interact. energy: 6.405 local terms energy: -173.519489 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -249.064409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.064409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.064409 (E_RNA) where: Base-Base interactions energy: -130.316 where: short stacking energy: -87.023 Base-Backbone interact. energy: 0.102 local terms energy: -118.849766 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -257.603887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.603887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.603887 (E_RNA) where: Base-Base interactions energy: -114.942 where: short stacking energy: -56.002 Base-Backbone interact. energy: -0.680 local terms energy: -141.981882 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: 0.647 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)